(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide

C25H29N3O — CID 108820583

IUPAC(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(NC(=O)/C(C#N)=C\N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H29N3O/c1-19(2)22-8-10-24(11-9-22)27-25(29)23(17-26)18-28-14-12-21(13-15-28)16-20-6-4-3-5-7-20/h3-11,18-19,21H,12-16H2,1-2H3,(H,27,29)/b23-18-
InChIKeyOKYNESJYBSYXHU-NKFKGCMQSA-N
MW387.53 g/mol
LogP5.11
Rot. Bonds6

About (Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide

(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 108820583) has the molecular formula C25H29N3O and a molecular weight of 387.53 g/mol. Its IUPAC name is (Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID108820583
Molecular FormulaC25H29N3O
Molecular Weight387.53 g/mol
Exact Mass387.23
IUPAC Name(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(NC(=O)/C(C#N)=C\N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H29N3O/c1-19(2)22-8-10-24(11-9-22)27-25(29)23(17-26)18-28-14-12-21(13-15-28)16-20-6-4-3-5-7-20/h3-11,18-19,21H,12-16H2,1-2H3,(H,27,29)/b23-18-
InChIKeyOKYNESJYBSYXHU-NKFKGCMQSA-N
XLogP5.11
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.53
LogP ≤ 55.11
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
ethyl 4-[[(Z)-3-(4-benzylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108823940
1-[(Z)-2-cyano-3-oxo-3-(4-propan-2-ylanilino)prop-1-enyl]piperidine-4-carboxamide
CID 108820804
(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820568
(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 108825057
(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857771
(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108846964
(Z)-3-(4-benzylpiperidin-1-yl)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839559
(Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820694
(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 108817290
(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 108844353
(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820584

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide (CID 108820583) is (Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide is CC(C)c1ccc(NC(=O)/C(C#N)=C\N2CCC(Cc3ccccc3)CC2)cc1.
What is the InChIKey of (Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is OKYNESJYBSYXHU-NKFKGCMQSA-N. The full InChI is InChI=1S/C25H29N3O/c1-19(2)22-8-10-24(11-9-22)27-25(29)23(17-26)18-28-14-12-21(13-15-28)16-20-6-4-3-5-7-20/h3-11,18-19,21H,12-16H2,1-2H3,(H,27,29)/b23-18-.
What are the key properties of (Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide?
(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 387.53 g/mol, XLogP of 5.11, 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)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 108820583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).