(Z)-N-benzhydryl-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide

C27H27N3O3 — CID 108840387

IUPAC(Z)-N-benzhydryl-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide
SMILESCCOc1ccc(N/C=C(/C#N)C(=O)NC(c2ccccc2)c2ccccc2)cc1OCC
InChIInChI=1S/C27H27N3O3/c1-3-32-24-16-15-23(17-25(24)33-4-2)29-19-22(18-28)27(31)30-26(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-17,19,26,29H,3-4H2,1-2H3,(H,30,31)/b22-19-
InChIKeyMFNXWZDDINZZKZ-QOCHGBHMSA-N
MW441.53 g/mol
LogP5.21
Rot. Bonds10

About (Z)-N-benzhydryl-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide

(Z)-N-benzhydryl-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide (PubChem CID 108840387) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is (Z)-N-benzhydryl-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-benzhydryl-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide
PubChem CID108840387
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name(Z)-N-benzhydryl-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide
SMILESCCOc1ccc(N/C=C(/C#N)C(=O)NC(c2ccccc2)c2ccccc2)cc1OCC
InChIInChI=1S/C27H27N3O3/c1-3-32-24-16-15-23(17-25(24)33-4-2)29-19-22(18-28)27(31)30-26(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-17,19,26,29H,3-4H2,1-2H3,(H,30,31)/b22-19-
InChIKeyMFNXWZDDINZZKZ-QOCHGBHMSA-N
XLogP5.21
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-2-cyano-3-(3,4-diethoxyanilino)-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848538
(Z)-2-cyano-3-(3,4-diethoxyanilino)-N-propylprop-2-enamide
CID 108820292
(Z)-N-benzhydryl-2-cyano-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108840258
ethyl (E)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enoate
CID 10733296
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide
CID 108859488
(Z)-N-(4-chlorophenyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide
CID 108860789
(Z)-2-cyano-3-(3,4-diethoxyanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848911
(Z)-2-cyano-3-(3,4-diethoxyanilino)-N-(3-methylphenyl)prop-2-enamide
CID 108858599
(Z)-2-cyano-3-(3,4-diethoxyanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
CID 108848165
(Z)-N-benzhydryl-2-cyano-3-(2-ethylanilino)prop-2-enamide
CID 108840489
(Z)-2-cyano-3-(3,4-diethoxyanilino)-N-(furan-2-ylmethyl)prop-2-enamide
CID 108863388
[4-[[(Z)-3-(benzhydrylamino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate
CID 108840458

Frequently Asked Questions

What is the IUPAC name of (Z)-N-benzhydryl-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide?
The IUPAC name of (Z)-N-benzhydryl-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide (CID 108840387) is (Z)-N-benzhydryl-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-benzhydryl-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-benzhydryl-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide is CCOc1ccc(N/C=C(/C#N)C(=O)NC(c2ccccc2)c2ccccc2)cc1OCC.
What is the InChIKey of (Z)-N-benzhydryl-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide?
The InChIKey is MFNXWZDDINZZKZ-QOCHGBHMSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-3-32-24-16-15-23(17-25(24)33-4-2)29-19-22(18-28)27(31)30-26(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-17,19,26,29H,3-4H2,1-2H3,(H,30,31)/b22-19-.
What are the key properties of (Z)-N-benzhydryl-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide?
(Z)-N-benzhydryl-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide has a molecular weight of 441.53 g/mol, XLogP of 5.21, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-benzhydryl-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide is sourced from PubChem (CID 108840387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).