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

C17H19BrN2O2 — CID 1124190

IUPAC(Z)-3-(3-bromo-4-methoxyphenyl)-2-cyano-N-cyclohexylprop-2-enamide
SMILESCOc1ccc(/C=C(/C#N)C(=O)NC2CCCCC2)cc1Br
InChIInChI=1S/C17H19BrN2O2/c1-22-16-8-7-12(10-15(16)18)9-13(11-19)17(21)20-14-5-3-2-4-6-14/h7-10,14H,2-6H2,1H3,(H,20,21)/b13-9-
InChIKeyOKEVLHGJVPDWFD-LCYFTJDESA-N
MW363.26 g/mol
LogP3.81
Rot. Bonds4

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

(Z)-3-(3-bromo-4-methoxyphenyl)-2-cyano-N-cyclohexylprop-2-enamide (PubChem CID 1124190) has the molecular formula C17H19BrN2O2 and a molecular weight of 363.26 g/mol. Its IUPAC name is (Z)-3-(3-bromo-4-methoxyphenyl)-2-cyano-N-cyclohexylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-bromo-4-methoxyphenyl)-2-cyano-N-cyclohexylprop-2-enamide
PubChem CID1124190
Molecular FormulaC17H19BrN2O2
Molecular Weight363.26 g/mol
Exact Mass362.06
IUPAC Name(Z)-3-(3-bromo-4-methoxyphenyl)-2-cyano-N-cyclohexylprop-2-enamide
SMILESCOc1ccc(/C=C(/C#N)C(=O)NC2CCCCC2)cc1Br
InChIInChI=1S/C17H19BrN2O2/c1-22-16-8-7-12(10-15(16)18)9-13(11-19)17(21)20-14-5-3-2-4-6-14/h7-10,14H,2-6H2,1H3,(H,20,21)/b13-9-
InChIKeyOKEVLHGJVPDWFD-LCYFTJDESA-N
XLogP3.81
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-N-benzyl-2-cyano-3-(4-methoxyphenyl)prop-2-enamide
CID 729017
(2E)-3-(3-bromo-4-methoxyphenyl)-N-cyclohexyl-N-methylprop-2-enamide
CID 1189186
Ianthelliformisamine A
CID 59051760
Ianthelliformisamine C
CID 59051762
Psammaplysene A
CID 11434210
3-(3-Bromo-4-methoxyphenyl)-2-(4-morpholinylcarbonyl)acrylonitrile
CID 2256979
(E)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-prop-2-enylprop-2-enamide
CID 2429566
(2E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-cyclopropylprop-2-enamide
CID 8119252
(E)-N-[3-[bis(3-aminopropyl)amino]propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide
CID 86765244
(E)-N-[3-(4-aminobutylamino)propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide;dihydrochloride
CID 90676107
Aplysamine 6
CID 24899922
Ianthelliformisamine B
CID 59051761

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-bromo-4-methoxyphenyl)-2-cyano-N-cyclohexylprop-2-enamide?
The IUPAC name of (Z)-3-(3-bromo-4-methoxyphenyl)-2-cyano-N-cyclohexylprop-2-enamide (CID 1124190) is (Z)-3-(3-bromo-4-methoxyphenyl)-2-cyano-N-cyclohexylprop-2-enamide.
What is the SMILES notation for (Z)-3-(3-bromo-4-methoxyphenyl)-2-cyano-N-cyclohexylprop-2-enamide?
The canonical SMILES for (Z)-3-(3-bromo-4-methoxyphenyl)-2-cyano-N-cyclohexylprop-2-enamide is COc1ccc(/C=C(/C#N)C(=O)NC2CCCCC2)cc1Br.
What is the InChIKey of (Z)-3-(3-bromo-4-methoxyphenyl)-2-cyano-N-cyclohexylprop-2-enamide?
The InChIKey is OKEVLHGJVPDWFD-LCYFTJDESA-N. The full InChI is InChI=1S/C17H19BrN2O2/c1-22-16-8-7-12(10-15(16)18)9-13(11-19)17(21)20-14-5-3-2-4-6-14/h7-10,14H,2-6H2,1H3,(H,20,21)/b13-9-.
What are the key properties of (Z)-3-(3-bromo-4-methoxyphenyl)-2-cyano-N-cyclohexylprop-2-enamide?
(Z)-3-(3-bromo-4-methoxyphenyl)-2-cyano-N-cyclohexylprop-2-enamide has a molecular weight of 363.26 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-bromo-4-methoxyphenyl)-2-cyano-N-cyclohexylprop-2-enamide is sourced from PubChem (CID 1124190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).