(Z)-3-(2-bromoanilino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide

C17H20BrN3O — CID 108830481

IUPAC(Z)-3-(2-bromoanilino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
SMILESCN(C(=O)/C(C#N)=C\Nc1ccccc1Br)C1CCCCC1
InChIInChI=1S/C17H20BrN3O/c1-21(14-7-3-2-4-8-14)17(22)13(11-19)12-20-16-10-6-5-9-15(16)18/h5-6,9-10,12,14,20H,2-4,7-8H2,1H3/b13-12-
InChIKeyLFZUWHVZFDLCMY-SEYXRHQNSA-N
MW362.27 g/mol
LogP4.06
Rot. Bonds4

About (Z)-3-(2-bromoanilino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide

(Z)-3-(2-bromoanilino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide (PubChem CID 108830481) has the molecular formula C17H20BrN3O and a molecular weight of 362.27 g/mol. Its IUPAC name is (Z)-3-(2-bromoanilino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-bromoanilino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
PubChem CID108830481
Molecular FormulaC17H20BrN3O
Molecular Weight362.27 g/mol
Exact Mass361.08
IUPAC Name(Z)-3-(2-bromoanilino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
SMILESCN(C(=O)/C(C#N)=C\Nc1ccccc1Br)C1CCCCC1
InChIInChI=1S/C17H20BrN3O/c1-21(14-7-3-2-4-8-14)17(22)13(11-19)12-20-16-10-6-5-9-15(16)18/h5-6,9-10,12,14,20H,2-4,7-8H2,1H3/b13-12-
InChIKeyLFZUWHVZFDLCMY-SEYXRHQNSA-N
XLogP4.06
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 54.06
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

(Z)-2-cyano-N-cyclohexyl-N-methyl-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108830422
(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
CID 108830512
(Z)-2-cyano-N-cyclohexyl-3-(4-hydroxy-2-methylanilino)-N-methylprop-2-enamide
CID 108830280
(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 108838682
(Z)-2-cyano-N-methyl-N-(1-methylpiperidin-4-yl)-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108838404
(Z)-3-(4-aminoanilino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
CID 108830212
(Z)-2-cyano-N-cyclohexyl-3-(4-iodoanilino)-N-methylprop-2-enamide
CID 108830485
(Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
CID 108830541
(Z)-2-cyano-N-cyclohexyl-3-(4-ethylanilino)-N-methylprop-2-enamide
CID 108830370
methyl 2-[[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]amino]benzoate
CID 108838476
[4-[[(Z)-2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]amino]phenyl] thiocyanate
CID 108830419
(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 108838453

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-bromoanilino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide?
The IUPAC name of (Z)-3-(2-bromoanilino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide (CID 108830481) is (Z)-3-(2-bromoanilino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide.
What is the SMILES notation for (Z)-3-(2-bromoanilino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide?
The canonical SMILES for (Z)-3-(2-bromoanilino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide is CN(C(=O)/C(C#N)=C\Nc1ccccc1Br)C1CCCCC1.
What is the InChIKey of (Z)-3-(2-bromoanilino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide?
The InChIKey is LFZUWHVZFDLCMY-SEYXRHQNSA-N. The full InChI is InChI=1S/C17H20BrN3O/c1-21(14-7-3-2-4-8-14)17(22)13(11-19)12-20-16-10-6-5-9-15(16)18/h5-6,9-10,12,14,20H,2-4,7-8H2,1H3/b13-12-.
What are the key properties of (Z)-3-(2-bromoanilino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide?
(Z)-3-(2-bromoanilino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide has a molecular weight of 362.27 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-bromoanilino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide is sourced from PubChem (CID 108830481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).