2-[3-(4-benzylpiperidin-1-yl)-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile

C24H22ClN3 — CID 4148712

IUPAC2-[3-(4-benzylpiperidin-1-yl)-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile
SMILESN#CC(C#N)=CC=C(c1ccc(Cl)cc1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C24H22ClN3/c25-23-9-7-22(8-10-23)24(11-6-21(17-26)18-27)28-14-12-20(13-15-28)16-19-4-2-1-3-5-19/h1-11,20H,12-16H2
InChIKeyUXCDHRHVOFVGNH-UHFFFAOYSA-N
MW387.91 g/mol
LogP5.61
Rot. Bonds5

About 2-[3-(4-benzylpiperidin-1-yl)-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile

2-[3-(4-benzylpiperidin-1-yl)-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile (PubChem CID 4148712) has the molecular formula C24H22ClN3 and a molecular weight of 387.91 g/mol. Its IUPAC name is 2-[3-(4-benzylpiperidin-1-yl)-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-(4-benzylpiperidin-1-yl)-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile
PubChem CID4148712
Molecular FormulaC24H22ClN3
Molecular Weight387.91 g/mol
Exact Mass387.15
IUPAC Name2-[3-(4-benzylpiperidin-1-yl)-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile
SMILESN#CC(C#N)=CC=C(c1ccc(Cl)cc1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C24H22ClN3/c25-23-9-7-22(8-10-23)24(11-6-21(17-26)18-27)28-14-12-20(13-15-28)16-19-4-2-1-3-5-19/h1-11,20H,12-16H2
InChIKeyUXCDHRHVOFVGNH-UHFFFAOYSA-N
XLogP5.61
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.91
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-(4-benzylpiperidin-1-yl)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 7709891
(Z)-3-(4-benzylpiperidin-1-yl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 108860707
(Z)-3-(4-benzylpiperidin-1-yl)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839559
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
(Z)-3-(4-benzylpiperidin-1-yl)-2-cyanobut-2-enethioamide
CID 86615182
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2388361
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(2,3,4-trifluoroanilino)prop-2-enenitrile
CID 108838317
(Z)-3-(N-benzylanilino)-2-(4-benzylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108838225
4-benzyl-1-[4-(4-chlorophenyl)but-3-ynyl]piperidine
CID 10497194
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(2,5-difluoroanilino)prop-2-enenitrile
CID 108838324
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-[(4-chlorophenyl)methyl]benzenesulfonamide
CID 2925753
2-(4-benzylpiperidine-1-carbonyl)-N-(4-chlorophenyl)cyclopropane-1-carboxamide
CID 109140259

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-benzylpiperidin-1-yl)-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[3-(4-benzylpiperidin-1-yl)-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile (CID 4148712) is 2-[3-(4-benzylpiperidin-1-yl)-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[3-(4-benzylpiperidin-1-yl)-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[3-(4-benzylpiperidin-1-yl)-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile is N#CC(C#N)=CC=C(c1ccc(Cl)cc1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 2-[3-(4-benzylpiperidin-1-yl)-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile?
The InChIKey is UXCDHRHVOFVGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3/c25-23-9-7-22(8-10-23)24(11-6-21(17-26)18-27)28-14-12-20(13-15-28)16-19-4-2-1-3-5-19/h1-11,20H,12-16H2.
What are the key properties of 2-[3-(4-benzylpiperidin-1-yl)-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile?
2-[3-(4-benzylpiperidin-1-yl)-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile has a molecular weight of 387.91 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-benzylpiperidin-1-yl)-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile is sourced from PubChem (CID 4148712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).