2-cyclopentyl-2-(3,4-dichlorophenyl)-5-[2-phenylethyl(propyl)amino]heptanenitrile

C29H38Cl2N2 — CID 21181571

IUPAC2-cyclopentyl-2-(3,4-dichlorophenyl)-5-[2-phenylethyl(propyl)amino]heptanenitrile
SMILESCCCN(CCc1ccccc1)C(CC)CCC(C#N)(c1ccc(Cl)c(Cl)c1)C1CCCC1
InChIInChI=1S/C29H38Cl2N2/c1-3-19-33(20-17-23-10-6-5-7-11-23)26(4-2)16-18-29(22-32,24-12-8-9-13-24)25-14-15-27(30)28(31)21-25/h5-7,10-11,14-15,21,24,26H,3-4,8-9,12-13,16-20H2,1-2H3
InChIKeyKKLOMFCDZHPCGS-UHFFFAOYSA-N
MW485.54 g/mol
LogP8.46
Rot. Bonds12

About 2-cyclopentyl-2-(3,4-dichlorophenyl)-5-[2-phenylethyl(propyl)amino]heptanenitrile

2-cyclopentyl-2-(3,4-dichlorophenyl)-5-[2-phenylethyl(propyl)amino]heptanenitrile (PubChem CID 21181571) has the molecular formula C29H38Cl2N2 and a molecular weight of 485.54 g/mol. Its IUPAC name is 2-cyclopentyl-2-(3,4-dichlorophenyl)-5-[2-phenylethyl(propyl)amino]heptanenitrile.

Molecular Properties

Compound Name2-cyclopentyl-2-(3,4-dichlorophenyl)-5-[2-phenylethyl(propyl)amino]heptanenitrile
PubChem CID21181571
Molecular FormulaC29H38Cl2N2
Molecular Weight485.54 g/mol
Exact Mass484.24
IUPAC Name2-cyclopentyl-2-(3,4-dichlorophenyl)-5-[2-phenylethyl(propyl)amino]heptanenitrile
SMILESCCCN(CCc1ccccc1)C(CC)CCC(C#N)(c1ccc(Cl)c(Cl)c1)C1CCCC1
InChIInChI=1S/C29H38Cl2N2/c1-3-19-33(20-17-23-10-6-5-7-11-23)26(4-2)16-18-29(22-32,24-12-8-9-13-24)25-14-15-27(30)28(31)21-25/h5-7,10-11,14-15,21,24,26H,3-4,8-9,12-13,16-20H2,1-2H3
InChIKeyKKLOMFCDZHPCGS-UHFFFAOYSA-N
XLogP8.46
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.54
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyclopropyl-2-(3,4-dichlorophenyl)-5-[ethyl(2-phenylethyl)amino]hexanenitrile
CID 21181146
2-cyclopentyl-5-[ethyl(2-phenylethyl)amino]-2-(4-fluorophenyl)heptanenitrile
CID 21181150
2-cyclobutyl-2-(3,4-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]heptanenitrile
CID 21181836
2-cyclohexyl-5-[2-phenylethyl(propyl)amino]-2-[4-(trifluoromethyl)phenyl]hexanenitrile
CID 21181710
2-cyclopentyl-2-(4-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile
CID 21181788
2-(4-chlorophenyl)-2-cyclohexyl-5-[ethyl(2-phenylethyl)amino]hexanenitrile
CID 21181673
2-cyclobutyl-2-(4-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile
CID 21181827
2-cyclopentyl-5-[ethyl(2-phenylethyl)amino]-2-(4-fluorophenyl)hexanenitrile
CID 21181199
2-cyclohexyl-2-(2-fluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile
CID 21181718
2-cyclobutyl-2-(2,6-difluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile
CID 21181810
2-cyclopentyl-2-(2-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile
CID 21181502
5-[benzyl(methyl)amino]-2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclopentylheptanenitrile
CID 21181340

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-2-(3,4-dichlorophenyl)-5-[2-phenylethyl(propyl)amino]heptanenitrile?
The IUPAC name of 2-cyclopentyl-2-(3,4-dichlorophenyl)-5-[2-phenylethyl(propyl)amino]heptanenitrile (CID 21181571) is 2-cyclopentyl-2-(3,4-dichlorophenyl)-5-[2-phenylethyl(propyl)amino]heptanenitrile.
What is the SMILES notation for 2-cyclopentyl-2-(3,4-dichlorophenyl)-5-[2-phenylethyl(propyl)amino]heptanenitrile?
The canonical SMILES for 2-cyclopentyl-2-(3,4-dichlorophenyl)-5-[2-phenylethyl(propyl)amino]heptanenitrile is CCCN(CCc1ccccc1)C(CC)CCC(C#N)(c1ccc(Cl)c(Cl)c1)C1CCCC1.
What is the InChIKey of 2-cyclopentyl-2-(3,4-dichlorophenyl)-5-[2-phenylethyl(propyl)amino]heptanenitrile?
The InChIKey is KKLOMFCDZHPCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38Cl2N2/c1-3-19-33(20-17-23-10-6-5-7-11-23)26(4-2)16-18-29(22-32,24-12-8-9-13-24)25-14-15-27(30)28(31)21-25/h5-7,10-11,14-15,21,24,26H,3-4,8-9,12-13,16-20H2,1-2H3.
What are the key properties of 2-cyclopentyl-2-(3,4-dichlorophenyl)-5-[2-phenylethyl(propyl)amino]heptanenitrile?
2-cyclopentyl-2-(3,4-dichlorophenyl)-5-[2-phenylethyl(propyl)amino]heptanenitrile has a molecular weight of 485.54 g/mol, XLogP of 8.46, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-2-(3,4-dichlorophenyl)-5-[2-phenylethyl(propyl)amino]heptanenitrile is sourced from PubChem (CID 21181571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).