(Z)-N-benzhydryl-2-cyano-3-piperidin-1-ylprop-2-enamide

C22H23N3O — CID 108840370

IUPAC(Z)-N-benzhydryl-2-cyano-3-piperidin-1-ylprop-2-enamide
SMILESN#C/C(=C/N1CCCCC1)C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H23N3O/c23-16-20(17-25-14-8-3-9-15-25)22(26)24-21(18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-2,4-7,10-13,17,21H,3,8-9,14-15H2,(H,24,26)/b20-17-
InChIKeyXPTJKOJXMXWFCJ-JZJYNLBNSA-N
MW345.45 g/mol
LogP3.79
Rot. Bonds5

About (Z)-N-benzhydryl-2-cyano-3-piperidin-1-ylprop-2-enamide

(Z)-N-benzhydryl-2-cyano-3-piperidin-1-ylprop-2-enamide (PubChem CID 108840370) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is (Z)-N-benzhydryl-2-cyano-3-piperidin-1-ylprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-benzhydryl-2-cyano-3-piperidin-1-ylprop-2-enamide
PubChem CID108840370
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC Name(Z)-N-benzhydryl-2-cyano-3-piperidin-1-ylprop-2-enamide
SMILESN#C/C(=C/N1CCCCC1)C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H23N3O/c23-16-20(17-25-14-8-3-9-15-25)22(26)24-21(18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-2,4-7,10-13,17,21H,3,8-9,14-15H2,(H,24,26)/b20-17-
InChIKeyXPTJKOJXMXWFCJ-JZJYNLBNSA-N
XLogP3.79
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.79
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)-N-benzhydryl-2-cyano-3-(2,6-dimethylmorpholin-4-yl)prop-2-enamide
CID 108840285
(Z)-N-benzhydryl-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enamide
CID 108840563
(Z)-2-cyano-N-(1-phenylethyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide
CID 108840162
2-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845565
(Z)-3-(azepan-1-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855253
N-benzhydryl-2-oxo-2-piperidin-1-ylacetamide
CID 108508001
(Z)-2-cyano-3-piperidin-1-yl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848894
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-piperidin-1-ylprop-2-enamide
CID 108847029
3-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816202
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-piperidin-1-ylprop-2-enamide
CID 108823632
(Z)-N-benzhydryl-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enamide
CID 108840553
(Z)-N-(4-chlorophenyl)-2-cyano-3-piperidin-1-ylprop-2-enamide
CID 108860772

Frequently Asked Questions

What is the IUPAC name of (Z)-N-benzhydryl-2-cyano-3-piperidin-1-ylprop-2-enamide?
The IUPAC name of (Z)-N-benzhydryl-2-cyano-3-piperidin-1-ylprop-2-enamide (CID 108840370) is (Z)-N-benzhydryl-2-cyano-3-piperidin-1-ylprop-2-enamide.
What is the SMILES notation for (Z)-N-benzhydryl-2-cyano-3-piperidin-1-ylprop-2-enamide?
The canonical SMILES for (Z)-N-benzhydryl-2-cyano-3-piperidin-1-ylprop-2-enamide is N#C/C(=C/N1CCCCC1)C(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of (Z)-N-benzhydryl-2-cyano-3-piperidin-1-ylprop-2-enamide?
The InChIKey is XPTJKOJXMXWFCJ-JZJYNLBNSA-N. The full InChI is InChI=1S/C22H23N3O/c23-16-20(17-25-14-8-3-9-15-25)22(26)24-21(18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-2,4-7,10-13,17,21H,3,8-9,14-15H2,(H,24,26)/b20-17-.
What are the key properties of (Z)-N-benzhydryl-2-cyano-3-piperidin-1-ylprop-2-enamide?
(Z)-N-benzhydryl-2-cyano-3-piperidin-1-ylprop-2-enamide has a molecular weight of 345.45 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-benzhydryl-2-cyano-3-piperidin-1-ylprop-2-enamide is sourced from PubChem (CID 108840370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).