(Z)-3-(4-benzylpiperidin-1-yl)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide

C23H24ClN3O — CID 108839559

IUPAC(Z)-3-(4-benzylpiperidin-1-yl)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C/N1CCC(Cc2ccccc2)CC1)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C23H24ClN3O/c24-22-8-6-20(7-9-22)16-26-23(28)21(15-25)17-27-12-10-19(11-13-27)14-18-4-2-1-3-5-18/h1-9,17,19H,10-14,16H2,(H,26,28)/b21-17-
InChIKeyCUUZZTOTYWIOJH-FXBPSFAMSA-N
MW393.92 g/mol
LogP4.32
Rot. Bonds6

About (Z)-3-(4-benzylpiperidin-1-yl)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide

(Z)-3-(4-benzylpiperidin-1-yl)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide (PubChem CID 108839559) has the molecular formula C23H24ClN3O and a molecular weight of 393.92 g/mol. Its IUPAC name is (Z)-3-(4-benzylpiperidin-1-yl)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-benzylpiperidin-1-yl)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
PubChem CID108839559
Molecular FormulaC23H24ClN3O
Molecular Weight393.92 g/mol
Exact Mass393.16
IUPAC Name(Z)-3-(4-benzylpiperidin-1-yl)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C/N1CCC(Cc2ccccc2)CC1)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C23H24ClN3O/c24-22-8-6-20(7-9-22)16-26-23(28)21(15-25)17-27-12-10-19(11-13-27)14-18-4-2-1-3-5-18/h1-9,17,19H,10-14,16H2,(H,26,28)/b21-17-
InChIKeyCUUZZTOTYWIOJH-FXBPSFAMSA-N
XLogP4.32
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(4-benzylpiperidin-1-yl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 108860707
(Z)-3-(4-acetylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839567
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-morpholin-4-ylprop-2-enamide
CID 108839574
(Z)-3-(4-acetylpiperazin-1-yl)-N-benzyl-2-cyanoprop-2-enamide
CID 108842155
(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 108825057
N-benzyl-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyanoprop-2-enamide
CID 52501912
(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820583
(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836202
3-(4-benzylpiperidin-1-yl)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 7709891
(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857771
(Z)-3-[benzyl(methyl)amino]-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839635
(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 108844353

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-benzylpiperidin-1-yl)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(4-benzylpiperidin-1-yl)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide (CID 108839559) is (Z)-3-(4-benzylpiperidin-1-yl)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(4-benzylpiperidin-1-yl)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(4-benzylpiperidin-1-yl)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide is N#C/C(=C/N1CCC(Cc2ccccc2)CC1)C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of (Z)-3-(4-benzylpiperidin-1-yl)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide?
The InChIKey is CUUZZTOTYWIOJH-FXBPSFAMSA-N. The full InChI is InChI=1S/C23H24ClN3O/c24-22-8-6-20(7-9-22)16-26-23(28)21(15-25)17-27-12-10-19(11-13-27)14-18-4-2-1-3-5-18/h1-9,17,19H,10-14,16H2,(H,26,28)/b21-17-.
What are the key properties of (Z)-3-(4-benzylpiperidin-1-yl)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide?
(Z)-3-(4-benzylpiperidin-1-yl)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide has a molecular weight of 393.92 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-benzylpiperidin-1-yl)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 108839559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).