2-cyano-3-(4-phenylphenyl)-N-[(4-phenylphenyl)methylideneamino]prop-2-enamide

C29H21N3O — CID 4564654

IUPAC2-cyano-3-(4-phenylphenyl)-N-[(4-phenylphenyl)methylideneamino]prop-2-enamide
SMILESN#CC(=Cc1ccc(-c2ccccc2)cc1)C(=O)NN=Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H21N3O/c30-20-28(19-22-11-15-26(16-12-22)24-7-3-1-4-8-24)29(33)32-31-21-23-13-17-27(18-14-23)25-9-5-2-6-10-25/h1-19,21H,(H,32,33)
InChIKeyTUBSIGNMTFUJBT-UHFFFAOYSA-N
MW427.51 g/mol
LogP6.08
Rot. Bonds6

About 2-cyano-3-(4-phenylphenyl)-N-[(4-phenylphenyl)methylideneamino]prop-2-enamide

2-cyano-3-(4-phenylphenyl)-N-[(4-phenylphenyl)methylideneamino]prop-2-enamide (PubChem CID 4564654) has the molecular formula C29H21N3O and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-cyano-3-(4-phenylphenyl)-N-[(4-phenylphenyl)methylideneamino]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(4-phenylphenyl)-N-[(4-phenylphenyl)methylideneamino]prop-2-enamide
PubChem CID4564654
Molecular FormulaC29H21N3O
Molecular Weight427.51 g/mol
Exact Mass427.17
IUPAC Name2-cyano-3-(4-phenylphenyl)-N-[(4-phenylphenyl)methylideneamino]prop-2-enamide
SMILESN#CC(=Cc1ccc(-c2ccccc2)cc1)C(=O)NN=Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H21N3O/c30-20-28(19-22-11-15-26(16-12-22)24-7-3-1-4-8-24)29(33)32-31-21-23-13-17-27(18-14-23)25-9-5-2-6-10-25/h1-19,21H,(H,32,33)
InChIKeyTUBSIGNMTFUJBT-UHFFFAOYSA-N
XLogP6.08
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.51
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-carbamoyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide
CID 73380544
4-[[(E)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 7912222
N-benzyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide
CID 5014584
4,4-dimethyl-3-oxo-2-[(4-phenylphenyl)methylidene]pentanenitrile
CID 4797225
(E)-2-cyano-N-[(1S)-1-phenylethyl]-3-(4-phenylphenyl)prop-2-enamide
CID 2095128
N-[(4-cyanophenyl)methylideneamino]-4-phenylbenzamide
CID 681341
(E)-2-cyano-N,N-dimethyl-3-(4-phenylphenyl)prop-2-enamide
CID 132546388
(Z)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-phenylphenyl)prop-2-enamide
CID 2095105
(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
(Z)-2-cyano-N-(4-morpholin-4-ylphenyl)-3-(4-phenylphenyl)prop-2-enamide
CID 2121496
[(E)-(4-phenylphenyl)methylideneamino]thiourea;hydrate
CID 139078865

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(4-phenylphenyl)-N-[(4-phenylphenyl)methylideneamino]prop-2-enamide?
The IUPAC name of 2-cyano-3-(4-phenylphenyl)-N-[(4-phenylphenyl)methylideneamino]prop-2-enamide (CID 4564654) is 2-cyano-3-(4-phenylphenyl)-N-[(4-phenylphenyl)methylideneamino]prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(4-phenylphenyl)-N-[(4-phenylphenyl)methylideneamino]prop-2-enamide?
The canonical SMILES for 2-cyano-3-(4-phenylphenyl)-N-[(4-phenylphenyl)methylideneamino]prop-2-enamide is N#CC(=Cc1ccc(-c2ccccc2)cc1)C(=O)NN=Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-cyano-3-(4-phenylphenyl)-N-[(4-phenylphenyl)methylideneamino]prop-2-enamide?
The InChIKey is TUBSIGNMTFUJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N3O/c30-20-28(19-22-11-15-26(16-12-22)24-7-3-1-4-8-24)29(33)32-31-21-23-13-17-27(18-14-23)25-9-5-2-6-10-25/h1-19,21H,(H,32,33).
What are the key properties of 2-cyano-3-(4-phenylphenyl)-N-[(4-phenylphenyl)methylideneamino]prop-2-enamide?
2-cyano-3-(4-phenylphenyl)-N-[(4-phenylphenyl)methylideneamino]prop-2-enamide has a molecular weight of 427.51 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(4-phenylphenyl)-N-[(4-phenylphenyl)methylideneamino]prop-2-enamide is sourced from PubChem (CID 4564654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).