(E)-3-(4-bromophenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide

C18H18BrNO — CID 896371

IUPAC(E)-3-(4-bromophenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
SMILESCc1cc(C)c(NC(=O)/C=C/c2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C18H18BrNO/c1-12-10-13(2)18(14(3)11-12)20-17(21)9-6-15-4-7-16(19)8-5-15/h4-11H,1-3H3,(H,20,21)/b9-6+
InChIKeyNJENCVSBPLKFQZ-RMKNXTFCSA-N
MW344.25 g/mol
LogP5.03
Rot. Bonds3

About (E)-3-(4-bromophenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide

(E)-3-(4-bromophenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide (PubChem CID 896371) has the molecular formula C18H18BrNO and a molecular weight of 344.25 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
PubChem CID896371
Molecular FormulaC18H18BrNO
Molecular Weight344.25 g/mol
Exact Mass343.06
IUPAC Name(E)-3-(4-bromophenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
SMILESCc1cc(C)c(NC(=O)/C=C/c2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C18H18BrNO/c1-12-10-13(2)18(14(3)11-12)20-17(21)9-6-15-4-7-16(19)8-5-15/h4-11H,1-3H3,(H,20,21)/b9-6+
InChIKeyNJENCVSBPLKFQZ-RMKNXTFCSA-N
XLogP5.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.25
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromophenyl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 4256749
(E)-3-(3-bromo-4-methoxyphenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 1184644
(E)-3-(4-aminophenyl)-N-(2,6-dibromo-4-methylphenyl)prop-2-enamide
CID 115342754
(E)-3-(5-bromo-2-fluorophenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 8759989
(E)-3-(4-bromophenyl)-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 17341892
(E)-N,N'-bis(2,4,6-trimethylphenyl)but-2-enediamide
CID 1091194
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7486502
(E)-N-(2-chloro-4,6-dimethylphenyl)-3-(4-ethylphenyl)prop-2-enamide
CID 18278830
3-(4-bromophenyl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 1001648
3-(4-bromophenyl)-N-[3-[3-(4-bromophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
CID 4198412
3-(4-bromophenyl)-N-(5-methyl-2-pyridinyl)prop-2-enamide
CID 897837
(E)-N-(2-chloro-4,6-dimethylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 731583

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-bromophenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide (CID 896371) is (E)-3-(4-bromophenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-bromophenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-bromophenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide is Cc1cc(C)c(NC(=O)/C=C/c2ccc(Br)cc2)c(C)c1.
What is the InChIKey of (E)-3-(4-bromophenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide?
The InChIKey is NJENCVSBPLKFQZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H18BrNO/c1-12-10-13(2)18(14(3)11-12)20-17(21)9-6-15-4-7-16(19)8-5-15/h4-11H,1-3H3,(H,20,21)/b9-6+.
What are the key properties of (E)-3-(4-bromophenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide?
(E)-3-(4-bromophenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide has a molecular weight of 344.25 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide is sourced from PubChem (CID 896371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).