(E)-N-(4-bromo-2-methylphenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide

C20H19BrN2O — CID 19227280

IUPAC(E)-N-(4-bromo-2-methylphenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCc1cc(Br)ccc1NC(=O)/C(C#N)=C/c1ccc(C(C)C)cc1
InChIInChI=1S/C20H19BrN2O/c1-13(2)16-6-4-15(5-7-16)11-17(12-22)20(24)23-19-9-8-18(21)10-14(19)3/h4-11,13H,1-3H3,(H,23,24)/b17-11+
InChIKeyAUVIROWCYPAOML-GZTJUZNOSA-N
MW383.29 g/mol
LogP5.43
Rot. Bonds4

About (E)-N-(4-bromo-2-methylphenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide

(E)-N-(4-bromo-2-methylphenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 19227280) has the molecular formula C20H19BrN2O and a molecular weight of 383.29 g/mol. Its IUPAC name is (E)-N-(4-bromo-2-methylphenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-bromo-2-methylphenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID19227280
Molecular FormulaC20H19BrN2O
Molecular Weight383.29 g/mol
Exact Mass382.07
IUPAC Name(E)-N-(4-bromo-2-methylphenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCc1cc(Br)ccc1NC(=O)/C(C#N)=C/c1ccc(C(C)C)cc1
InChIInChI=1S/C20H19BrN2O/c1-13(2)16-6-4-15(5-7-16)11-17(12-22)20(24)23-19-9-8-18(21)10-14(19)3/h4-11,13H,1-3H3,(H,23,24)/b17-11+
InChIKeyAUVIROWCYPAOML-GZTJUZNOSA-N
XLogP5.43
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.29
LogP ≤ 55.43
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

(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 92896782
N-(3-bromophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 2790438
N-(2-bromophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 3965385
(E)-N-(2-bromo-4-ethylphenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 53268116
(E)-2-cyano-N,3-bis(4-propan-2-ylphenyl)prop-2-enamide
CID 730579
(Z)-3-(4-chlorophenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 2359124
N-(2-chlorophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4083791
(Z)-2-cyano-N-methyl-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 903040
2-cyano-N-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 3701687
1-(4-bromo-2-methylphenyl)-3-(4-propan-2-ylphenyl)urea
CID 108991649
2-cyano-N-(4-methoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4983165
(Z)-3-(3-chloro-4-hydroxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 2270893

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-bromo-2-methylphenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(4-bromo-2-methylphenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 19227280) is (E)-N-(4-bromo-2-methylphenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-bromo-2-methylphenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-bromo-2-methylphenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide is Cc1cc(Br)ccc1NC(=O)/C(C#N)=C/c1ccc(C(C)C)cc1.
What is the InChIKey of (E)-N-(4-bromo-2-methylphenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is AUVIROWCYPAOML-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H19BrN2O/c1-13(2)16-6-4-15(5-7-16)11-17(12-22)20(24)23-19-9-8-18(21)10-14(19)3/h4-11,13H,1-3H3,(H,23,24)/b17-11+.
What are the key properties of (E)-N-(4-bromo-2-methylphenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide?
(E)-N-(4-bromo-2-methylphenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 383.29 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-bromo-2-methylphenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 19227280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).