3-(3-bromophenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide

C18H15BrN2O — CID 3362257

IUPAC3-(3-bromophenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)C(C#N)=Cc2cccc(Br)c2)cc1C
InChIInChI=1S/C18H15BrN2O/c1-12-6-7-17(8-13(12)2)21-18(22)15(11-20)9-14-4-3-5-16(19)10-14/h3-10H,1-2H3,(H,21,22)
InChIKeyFXYJVCKCAHTWCA-UHFFFAOYSA-N
MW355.24 g/mol
LogP4.61
Rot. Bonds3

About 3-(3-bromophenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide

3-(3-bromophenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide (PubChem CID 3362257) has the molecular formula C18H15BrN2O and a molecular weight of 355.24 g/mol. Its IUPAC name is 3-(3-bromophenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(3-bromophenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
PubChem CID3362257
Molecular FormulaC18H15BrN2O
Molecular Weight355.24 g/mol
Exact Mass354.04
IUPAC Name3-(3-bromophenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)C(C#N)=Cc2cccc(Br)c2)cc1C
InChIInChI=1S/C18H15BrN2O/c1-12-6-7-17(8-13(12)2)21-18(22)15(11-20)9-14-4-3-5-16(19)10-14/h3-10H,1-2H3,(H,21,22)
InChIKeyFXYJVCKCAHTWCA-UHFFFAOYSA-N
XLogP4.61
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(E)-3-(3-bromophenyl)-2-cyano-N-phenylprop-2-enamide
CID 27114866
(E)-3-(3-bromophenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
CID 6087648
(E)-3-(3-bromophenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 27129765
(Z)-2-cyano-N-(3,4-dimethylphenyl)-3-(3-phenoxyphenyl)prop-2-enamide
CID 94841572
(Z)-3-(4-bromo-3-nitrophenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 124656897
N-(3-bromophenyl)-2-cyano-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide
CID 5244228
N-(3-bromophenyl)-2-cyano-3-(3-hydroxyphenyl)prop-2-enamide
CID 2883454
(Z)-3-(3-bromophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1268582
(E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-hydroxyphenyl)prop-2-enamide
CID 877231
2-cyano-N-(3,4-dimethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 839869
(Z)-3-(3-bromophenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoprop-2-enamide
CID 2095113
(Z)-2-cyano-3-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide
CID 126013930

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide?
The IUPAC name of 3-(3-bromophenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide (CID 3362257) is 3-(3-bromophenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for 3-(3-bromophenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide?
The canonical SMILES for 3-(3-bromophenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide is Cc1ccc(NC(=O)C(C#N)=Cc2cccc(Br)c2)cc1C.
What is the InChIKey of 3-(3-bromophenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide?
The InChIKey is FXYJVCKCAHTWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O/c1-12-6-7-17(8-13(12)2)21-18(22)15(11-20)9-14-4-3-5-16(19)10-14/h3-10H,1-2H3,(H,21,22).
What are the key properties of 3-(3-bromophenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide?
3-(3-bromophenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide has a molecular weight of 355.24 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 3362257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).