ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5890613

CC1CCN(CC1)c2ccc(cc2C(=O)NCCCOC)NC(=O)c3c(cccc3OC)OC

Chemical ID:

5890613

Name [?]:

5-(2,6-dimethoxybenzoyl)amino-N-(3-methoxypropyl)-2-(4-methyl-1-piperidyl)-benzamide

SMILES [?]:

CC1CCN(CC1)c2ccc(cc2C(=O)NCCCOC)NC(=O)c3c(cccc3OC)OC

InChi [?]:

InChI=1/C26H35N3O5/c1-18-11-14-29(15-12-18)21-10-9-19(17-20(21)25(30)27-13-6-16-32-2)28-26(31)24-22(33-3)7-5-8-23(24)34-4/h5,7-10,17-18H,6,11-16H2,1-4H3,(H,27,30)(H,28,31)

InChi Info:

AuxInfo=1/1/N:1,21,32,34,28,18,29,27,10,9,3,7,17,4,6,19,12,2,11,13,8,30,26,25,14,23,16,22,5,15,24,20,31,33/E:(3,4)(7,8)(11,12)(14,15)(22,23)(33,34)/rA:34nCCCCNCCCCCCCCCONCCCOCNCOCCCCCCOCOC/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;d9;s10;d11;d8s12;s13;d14;s14;s16;s17;s18;s19;s20;s11;s22;d23;s23;s25;d26;s27;d28;d25s29;s30;s31;s26;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₅N₃O₅
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	10.4915
Area:	746.041
Solvation:	-8.15952
Coulombic:	-69.9619

Bond Count [?]

All:	36
Single:	28
Double:	8
Rotors:	12
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	469.573
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	3.98
LogP (Chemaxon):	2.7

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value