(Z)-N-benzhydryl-2-cyano-3-(4-propan-2-ylanilino)prop-2-enamide

C26H25N3O — CID 108840258

IUPAC(Z)-N-benzhydryl-2-cyano-3-(4-propan-2-ylanilino)prop-2-enamide
SMILESCC(C)c1ccc(N/C=C(/C#N)C(=O)NC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H25N3O/c1-19(2)20-13-15-24(16-14-20)28-18-23(17-27)26(30)29-25(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,18-19,25,28H,1-2H3,(H,29,30)/b23-18-
InChIKeyJARHNNFPBYPMKL-NKFKGCMQSA-N
MW395.51 g/mol
LogP5.54
Rot. Bonds7

About (Z)-N-benzhydryl-2-cyano-3-(4-propan-2-ylanilino)prop-2-enamide

(Z)-N-benzhydryl-2-cyano-3-(4-propan-2-ylanilino)prop-2-enamide (PubChem CID 108840258) has the molecular formula C26H25N3O and a molecular weight of 395.51 g/mol. Its IUPAC name is (Z)-N-benzhydryl-2-cyano-3-(4-propan-2-ylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-benzhydryl-2-cyano-3-(4-propan-2-ylanilino)prop-2-enamide
PubChem CID108840258
Molecular FormulaC26H25N3O
Molecular Weight395.51 g/mol
Exact Mass395.20
IUPAC Name(Z)-N-benzhydryl-2-cyano-3-(4-propan-2-ylanilino)prop-2-enamide
SMILESCC(C)c1ccc(N/C=C(/C#N)C(=O)NC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H25N3O/c1-19(2)20-13-15-24(16-14-20)28-18-23(17-27)26(30)29-25(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,18-19,25,28H,1-2H3,(H,29,30)/b23-18-
InChIKeyJARHNNFPBYPMKL-NKFKGCMQSA-N
XLogP5.54
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.51
LogP ≤ 55.54
H-Bond Donors ≤ 52
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

[4-[[(Z)-3-(benzhydrylamino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate
CID 108840458
(Z)-N-benzhydryl-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide
CID 108840387
(Z)-N-benzhydryl-2-cyano-3-(2-ethylanilino)prop-2-enamide
CID 108840489
(Z)-2-cyano-3-(4-nitroanilino)-N-(1-phenylethyl)prop-2-enamide
CID 108839972
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108827247
(Z)-N-benzhydryl-2-cyano-3-(2,5-difluoroanilino)prop-2-enamide
CID 108840562
(Z)-N-benzhydryl-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108840461
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108849155
4-[[(Z)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enoyl]amino]butanoic acid
CID 108845798
(Z)-2-cyano-N-cyclopentyl-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108835409
(Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820737
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108828729

Frequently Asked Questions

What is the IUPAC name of (Z)-N-benzhydryl-2-cyano-3-(4-propan-2-ylanilino)prop-2-enamide?
The IUPAC name of (Z)-N-benzhydryl-2-cyano-3-(4-propan-2-ylanilino)prop-2-enamide (CID 108840258) is (Z)-N-benzhydryl-2-cyano-3-(4-propan-2-ylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-benzhydryl-2-cyano-3-(4-propan-2-ylanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-benzhydryl-2-cyano-3-(4-propan-2-ylanilino)prop-2-enamide is CC(C)c1ccc(N/C=C(/C#N)C(=O)NC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (Z)-N-benzhydryl-2-cyano-3-(4-propan-2-ylanilino)prop-2-enamide?
The InChIKey is JARHNNFPBYPMKL-NKFKGCMQSA-N. The full InChI is InChI=1S/C26H25N3O/c1-19(2)20-13-15-24(16-14-20)28-18-23(17-27)26(30)29-25(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,18-19,25,28H,1-2H3,(H,29,30)/b23-18-.
What are the key properties of (Z)-N-benzhydryl-2-cyano-3-(4-propan-2-ylanilino)prop-2-enamide?
(Z)-N-benzhydryl-2-cyano-3-(4-propan-2-ylanilino)prop-2-enamide has a molecular weight of 395.51 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-benzhydryl-2-cyano-3-(4-propan-2-ylanilino)prop-2-enamide is sourced from PubChem (CID 108840258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).