ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5898934

CC1CCN(CC1)c2ccc(cc2C(=O)N3CCCC3)NC(=O)Cc4ccc(cc4)OC

Chemical ID:

5898934

Name [?]:

2-(4-methoxyphenyl)-N-[4-(4-methyl-1-piperidyl)-3-pyrrolidin-1-ylcarbonyl-phenyl]-acetamide

SMILES [?]:

CC1CCN(CC1)c2ccc(cc2C(=O)N3CCCC3)NC(=O)Cc4ccc(cc4)OC

InChi [?]:

InChI=1/C26H33N3O3/c1-19-11-15-28(16-12-19)24-10-7-21(18-23(24)26(31)29-13-3-4-14-29)27-25(30)17-20-5-8-22(32-2)9-6-20/h5-10,18-19H,3-4,11-17H2,1-2H3,(H,27,30)

InChi Info:

AuxInfo=1/1/N:1,32,18,19,26,30,10,27,29,9,3,7,17,20,4,6,24,12,2,25,11,28,13,8,22,14,21,5,16,23,15,31/E:(3,4)(5,6)(8,9)(11,12)(13,14)(15,16)/rA:32nCCCCNCCCCCCCCCONCCCCNCOCCCCCCCOC/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;d9;s10;d11;d8s12;s13;d14;s14;s16;s17;s18;s16s19;s11;s21;d22;s22;s24;s25;d26;s27;d28;d25s29;s28;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₃N₃O₃
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	11.1394
Area:	681.384
Solvation:	-5.89522
Coulombic:	-49.6794

Bond Count [?]

All:	35
Single:	27
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	435.559
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.35
LogP (Chemaxon):	3.75

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