2-(4-chlorophenyl)-2-cyclopropyl-5-[2-(4-methoxyphenyl)ethyl-methylamino]pentanenitrile

C24H29ClN2O — CID 23582438

IUPAC2-(4-chlorophenyl)-2-cyclopropyl-5-[2-(4-methoxyphenyl)ethyl-methylamino]pentanenitrile
SMILESCOc1ccc(CCN(C)CCCC(C#N)(c2ccc(Cl)cc2)C2CC2)cc1
InChIInChI=1S/C24H29ClN2O/c1-27(17-14-19-4-12-23(28-2)13-5-19)16-3-15-24(18-26,20-6-7-20)21-8-10-22(25)11-9-21/h4-5,8-13,20H,3,6-7,14-17H2,1-2H3
InChIKeyJFUTXQKVKWBIAL-UHFFFAOYSA-N
MW396.96 g/mol
LogP5.47
Rot. Bonds10

About 2-(4-chlorophenyl)-2-cyclopropyl-5-[2-(4-methoxyphenyl)ethyl-methylamino]pentanenitrile

2-(4-chlorophenyl)-2-cyclopropyl-5-[2-(4-methoxyphenyl)ethyl-methylamino]pentanenitrile (PubChem CID 23582438) has the molecular formula C24H29ClN2O and a molecular weight of 396.96 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-cyclopropyl-5-[2-(4-methoxyphenyl)ethyl-methylamino]pentanenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-cyclopropyl-5-[2-(4-methoxyphenyl)ethyl-methylamino]pentanenitrile
PubChem CID23582438
Molecular FormulaC24H29ClN2O
Molecular Weight396.96 g/mol
Exact Mass396.20
IUPAC Name2-(4-chlorophenyl)-2-cyclopropyl-5-[2-(4-methoxyphenyl)ethyl-methylamino]pentanenitrile
SMILESCOc1ccc(CCN(C)CCCC(C#N)(c2ccc(Cl)cc2)C2CC2)cc1
InChIInChI=1S/C24H29ClN2O/c1-27(17-14-19-4-12-23(28-2)13-5-19)16-3-15-24(18-26,20-6-7-20)21-8-10-22(25)11-9-21/h4-5,8-13,20H,3,6-7,14-17H2,1-2H3
InChIKeyJFUTXQKVKWBIAL-UHFFFAOYSA-N
XLogP5.47
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.96
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-cyclopropyl-5-[2-(4-methoxyphenyl)ethyl-methylamino]pentanenitrile?
The IUPAC name of 2-(4-chlorophenyl)-2-cyclopropyl-5-[2-(4-methoxyphenyl)ethyl-methylamino]pentanenitrile (CID 23582438) is 2-(4-chlorophenyl)-2-cyclopropyl-5-[2-(4-methoxyphenyl)ethyl-methylamino]pentanenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-2-cyclopropyl-5-[2-(4-methoxyphenyl)ethyl-methylamino]pentanenitrile?
The canonical SMILES for 2-(4-chlorophenyl)-2-cyclopropyl-5-[2-(4-methoxyphenyl)ethyl-methylamino]pentanenitrile is COc1ccc(CCN(C)CCCC(C#N)(c2ccc(Cl)cc2)C2CC2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-cyclopropyl-5-[2-(4-methoxyphenyl)ethyl-methylamino]pentanenitrile?
The InChIKey is JFUTXQKVKWBIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O/c1-27(17-14-19-4-12-23(28-2)13-5-19)16-3-15-24(18-26,20-6-7-20)21-8-10-22(25)11-9-21/h4-5,8-13,20H,3,6-7,14-17H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-2-cyclopropyl-5-[2-(4-methoxyphenyl)ethyl-methylamino]pentanenitrile?
2-(4-chlorophenyl)-2-cyclopropyl-5-[2-(4-methoxyphenyl)ethyl-methylamino]pentanenitrile has a molecular weight of 396.96 g/mol, XLogP of 5.47, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-cyclopropyl-5-[2-(4-methoxyphenyl)ethyl-methylamino]pentanenitrile is sourced from PubChem (CID 23582438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).