ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5901990

c1ccc(cc1)CCC(=O)Nc2ccc(cc2)N3CCN(CC3)C(=O)CCC4CCCC4

Chemical ID:

5901990

Name [?]:

N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]-3-phenyl-propanamide

SMILES [?]:

c1ccc(cc1)CCC(=O)Nc2ccc(cc2)N3CCN(CC3)C(=O)CCC4CCCC4

InChi [?]:

InChI=1/C27H35N3O2/c31-26(16-10-22-6-2-1-3-7-22)28-24-12-14-25(15-13-24)29-18-20-30(21-19-29)27(32)17-11-23-8-4-5-9-23/h1-3,6-7,12-15,23H,4-5,8-11,16-21H2,(H,28,31)

InChi Info:

AuxInfo=1/1/N:1,2,6,30,31,3,5,29,32,7,27,13,17,14,16,8,26,19,23,20,22,4,28,12,15,9,24,11,18,21,10,25/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)(18,19)(20,21)/rA:32nCCCCCCCCCONCCCCCCNCCNCCCOCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;s18;s19;s20;s21;s18s22;s21;d24;s24;s26;s27;s28;s29;s30;s28s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₅N₃O₂
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.843
Area:	717.195
Solvation:	-4.08687
Coulombic:	-43.6467

Bond Count [?]

All:	35
Single:	27
Double:	8
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	433.586
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.31
LogP (Chemaxon):	5.02

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