N-carbamoyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide

C17H13N3O2 — CID 73380544

IUPACN-carbamoyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide
SMILESN#CC(=Cc1ccc(-c2ccccc2)cc1)C(=O)NC(N)=O
InChIInChI=1S/C17H13N3O2/c18-11-15(16(21)20-17(19)22)10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-10H,(H3,19,20,21,22)
InChIKeyXHSKWBGNRHGJFC-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.46
Rot. Bonds3

About N-carbamoyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide

N-carbamoyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide (PubChem CID 73380544) has the molecular formula C17H13N3O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is N-carbamoyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-carbamoyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide
PubChem CID73380544
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC NameN-carbamoyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide
SMILESN#CC(=Cc1ccc(-c2ccccc2)cc1)C(=O)NC(N)=O
InChIInChI=1S/C17H13N3O2/c18-11-15(16(21)20-17(19)22)10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-10H,(H3,19,20,21,22)
InChIKeyXHSKWBGNRHGJFC-UHFFFAOYSA-N
XLogP2.46
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.46
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-carbamoyl-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 126256705
N-benzyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide
CID 5014584
2-cyano-3-(4-phenylphenyl)-N-[(4-phenylphenyl)methylideneamino]prop-2-enamide
CID 4564654
4-[[(E)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 7912222
(E)-2-cyano-N-[(1S)-1-phenylethyl]-3-(4-phenylphenyl)prop-2-enamide
CID 2095128
(E)-2-cyano-N,N-dimethyl-3-(4-phenylphenyl)prop-2-enamide
CID 132546388
4,4-dimethyl-3-oxo-2-[(4-phenylphenyl)methylidene]pentanenitrile
CID 4797225
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-phenylphenyl)prop-2-enamide
CID 7912185
3-[[(Z)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 124550712
(E)-N-carbamoyl-2-cyano-3-(2-phenylsulfanylphenyl)prop-2-enamide
CID 126235078
(Z)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-phenylphenyl)prop-2-enamide
CID 2095105
(E)-2-(2-fluorobenzoyl)-3-(4-phenylphenyl)prop-2-enenitrile
CID 9337068

Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide?
The IUPAC name of N-carbamoyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide (CID 73380544) is N-carbamoyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide.
What is the SMILES notation for N-carbamoyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide?
The canonical SMILES for N-carbamoyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide is N#CC(=Cc1ccc(-c2ccccc2)cc1)C(=O)NC(N)=O.
What is the InChIKey of N-carbamoyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide?
The InChIKey is XHSKWBGNRHGJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2/c18-11-15(16(21)20-17(19)22)10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-10H,(H3,19,20,21,22).
What are the key properties of N-carbamoyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide?
N-carbamoyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide has a molecular weight of 291.31 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide is sourced from PubChem (CID 73380544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).