3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-cyclohexylprop-2-enamide

C17H19BrN2O3 — CID 76871334

IUPAC3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-cyclohexylprop-2-enamide
SMILESCOc1cc(C=C(C#N)C(=O)NC2CCCCC2)c(Br)cc1O
InChIInChI=1S/C17H19BrN2O3/c1-23-16-8-11(14(18)9-15(16)21)7-12(10-19)17(22)20-13-5-3-2-4-6-13/h7-9,13,21H,2-6H2,1H3,(H,20,22)
InChIKeyIBACMVUWGKVPKK-UHFFFAOYSA-N
MW379.25 g/mol
LogP3.52
Rot. Bonds4

About 3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-cyclohexylprop-2-enamide

3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-cyclohexylprop-2-enamide (PubChem CID 76871334) has the molecular formula C17H19BrN2O3 and a molecular weight of 379.25 g/mol. Its IUPAC name is 3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-cyclohexylprop-2-enamide.

Molecular Properties

Compound Name3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-cyclohexylprop-2-enamide
PubChem CID76871334
Molecular FormulaC17H19BrN2O3
Molecular Weight379.25 g/mol
Exact Mass378.06
IUPAC Name3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-cyclohexylprop-2-enamide
SMILESCOc1cc(C=C(C#N)C(=O)NC2CCCCC2)c(Br)cc1O
InChIInChI=1S/C17H19BrN2O3/c1-23-16-8-11(14(18)9-15(16)21)7-12(10-19)17(22)20-13-5-3-2-4-6-13/h7-9,13,21H,2-6H2,1H3,(H,20,22)
InChIKeyIBACMVUWGKVPKK-UHFFFAOYSA-N
XLogP3.52
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-cycloheptylprop-2-enamide
CID 19631650
3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-methylprop-2-enamide
CID 75268561
ethyl 2-[5-bromo-4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate
CID 126195145
2-cyano-N-cyclohexyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 4246307
(E)-2-cyano-N-cyclododecyl-3-(2-methoxyphenyl)prop-2-enamide
CID 19175296
(Z)-3-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-cyclopentylprop-2-enamide
CID 126195986
(Z)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 1283936
(Z)-2-cyano-N-cyclohexyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 839975
3-(2-bromo-4-hydroxy-5-methoxyphenyl)-N-butyl-2-cyanoprop-2-enamide
CID 76871365
2-cyano-N-cyclohexyl-3-(4-ethoxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 76879755
(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 99923418
(Z)-2-cyano-N-cyclohexyl-3-(2-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19183852

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-cyclohexylprop-2-enamide?
The IUPAC name of 3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-cyclohexylprop-2-enamide (CID 76871334) is 3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-cyclohexylprop-2-enamide.
What is the SMILES notation for 3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-cyclohexylprop-2-enamide?
The canonical SMILES for 3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-cyclohexylprop-2-enamide is COc1cc(C=C(C#N)C(=O)NC2CCCCC2)c(Br)cc1O.
What is the InChIKey of 3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-cyclohexylprop-2-enamide?
The InChIKey is IBACMVUWGKVPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O3/c1-23-16-8-11(14(18)9-15(16)21)7-12(10-19)17(22)20-13-5-3-2-4-6-13/h7-9,13,21H,2-6H2,1H3,(H,20,22).
What are the key properties of 3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-cyclohexylprop-2-enamide?
3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-cyclohexylprop-2-enamide has a molecular weight of 379.25 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-cyclohexylprop-2-enamide is sourced from PubChem (CID 76871334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).