(Z)-N-benzhydryl-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide

C27H21N3O — CID 108840461

IUPAC(Z)-N-benzhydryl-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide
SMILESN#C/C(=C/Nc1cccc2ccccc12)C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H21N3O/c28-18-23(19-29-25-17-9-15-20-10-7-8-16-24(20)25)27(31)30-26(21-11-3-1-4-12-21)22-13-5-2-6-14-22/h1-17,19,26,29H,(H,30,31)/b23-19-
InChIKeyVBCRUKIXIIHSMJ-NMWGTECJSA-N
MW403.49 g/mol
LogP5.56
Rot. Bonds6

About (Z)-N-benzhydryl-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide

(Z)-N-benzhydryl-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide (PubChem CID 108840461) has the molecular formula C27H21N3O and a molecular weight of 403.49 g/mol. Its IUPAC name is (Z)-N-benzhydryl-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-benzhydryl-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide
PubChem CID108840461
Molecular FormulaC27H21N3O
Molecular Weight403.49 g/mol
Exact Mass403.17
IUPAC Name(Z)-N-benzhydryl-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide
SMILESN#C/C(=C/Nc1cccc2ccccc12)C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H21N3O/c28-18-23(19-29-25-17-9-15-20-10-7-8-16-24(20)25)27(31)30-26(21-11-3-1-4-12-21)22-13-5-2-6-14-22/h1-17,19,26,29H,(H,30,31)/b23-19-
InChIKeyVBCRUKIXIIHSMJ-NMWGTECJSA-N
XLogP5.56
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.49
LogP ≤ 55.56
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

(Z)-N-benzhydryl-2-cyano-3-(2-ethylanilino)prop-2-enamide
CID 108840489
2-[[(Z)-2-cyano-3-(naphthalen-1-ylamino)prop-2-enoyl]amino]acetic acid
CID 108844136
(Z)-N-(2-chlorophenyl)-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108824467
(Z)-N-butyl-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108833765
(Z)-N-benzhydryl-2-cyano-3-(2,5-difluoroanilino)prop-2-enamide
CID 108840562
(Z)-N-benzhydryl-2-cyano-3-(2-phenylethylamino)prop-2-enamide
CID 108840297
(Z)-N-benzhydryl-2-cyano-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108840258
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108839715
(Z)-N-benzhydryl-3-[(4-bromophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108840581
(Z)-N-benzhydryl-3-[(2-bromophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108840575
(Z)-2-cyano-N-(3-methylphenyl)-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108858673
(Z)-N-(4-acetylphenyl)-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108856435

Frequently Asked Questions

What is the IUPAC name of (Z)-N-benzhydryl-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide?
The IUPAC name of (Z)-N-benzhydryl-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide (CID 108840461) is (Z)-N-benzhydryl-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide.
What is the SMILES notation for (Z)-N-benzhydryl-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide?
The canonical SMILES for (Z)-N-benzhydryl-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide is N#C/C(=C/Nc1cccc2ccccc12)C(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of (Z)-N-benzhydryl-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide?
The InChIKey is VBCRUKIXIIHSMJ-NMWGTECJSA-N. The full InChI is InChI=1S/C27H21N3O/c28-18-23(19-29-25-17-9-15-20-10-7-8-16-24(20)25)27(31)30-26(21-11-3-1-4-12-21)22-13-5-2-6-14-22/h1-17,19,26,29H,(H,30,31)/b23-19-.
What are the key properties of (Z)-N-benzhydryl-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide?
(Z)-N-benzhydryl-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide has a molecular weight of 403.49 g/mol, XLogP of 5.56, 6 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-(naphthalen-1-ylamino)prop-2-enamide is sourced from PubChem (CID 108840461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).