(Z)-2-cyano-N-cyclohexyl-N-methyl-3-(3-nitroanilino)prop-2-enamide

C17H20N4O3 — CID 108830307

IUPAC(Z)-2-cyano-N-cyclohexyl-N-methyl-3-(3-nitroanilino)prop-2-enamide
SMILESCN(C(=O)/C(C#N)=C\Nc1cccc([N+](=O)[O-])c1)C1CCCCC1
InChIInChI=1S/C17H20N4O3/c1-20(15-7-3-2-4-8-15)17(22)13(11-18)12-19-14-6-5-9-16(10-14)21(23)24/h5-6,9-10,12,15,19H,2-4,7-8H2,1H3/b13-12-
InChIKeyVIJQBCXGIAFZPP-SEYXRHQNSA-N
MW328.37 g/mol
LogP3.21
Rot. Bonds5

About (Z)-2-cyano-N-cyclohexyl-N-methyl-3-(3-nitroanilino)prop-2-enamide

(Z)-2-cyano-N-cyclohexyl-N-methyl-3-(3-nitroanilino)prop-2-enamide (PubChem CID 108830307) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is (Z)-2-cyano-N-cyclohexyl-N-methyl-3-(3-nitroanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-cyclohexyl-N-methyl-3-(3-nitroanilino)prop-2-enamide
PubChem CID108830307
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name(Z)-2-cyano-N-cyclohexyl-N-methyl-3-(3-nitroanilino)prop-2-enamide
SMILESCN(C(=O)/C(C#N)=C\Nc1cccc([N+](=O)[O-])c1)C1CCCCC1
InChIInChI=1S/C17H20N4O3/c1-20(15-7-3-2-4-8-15)17(22)13(11-18)12-19-14-6-5-9-16(10-14)21(23)24/h5-6,9-10,12,15,19H,2-4,7-8H2,1H3/b13-12-
InChIKeyVIJQBCXGIAFZPP-SEYXRHQNSA-N
XLogP3.21
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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)-2-cyano-N-cyclohexyl-3-(4-ethylanilino)-N-methylprop-2-enamide
CID 108830370
[4-[[(Z)-2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]amino]phenyl] thiocyanate
CID 108830419
(Z)-2-cyano-N-cyclohexyl-N-methyl-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108830422
(Z)-2-cyano-N-cyclohexyl-3-(1H-indazol-6-ylamino)-N-methylprop-2-enamide
CID 108830446
(Z)-3-(2-bromoanilino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
CID 108830481
(Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
CID 108830541
(Z)-2-cyano-N-cyclohexyl-3-(cyclopropylamino)-N-methylprop-2-enamide
CID 108830473
(Z)-N-(acetylcarbamoyl)-2-cyano-3-(3-nitroanilino)prop-2-enamide
CID 99902230
(Z)-2-cyano-3-[(2-methylcyclohexyl)amino]-N-(3-nitrophenyl)prop-2-enamide
CID 108853421
(Z)-2-cyano-N-cyclohexyl-3-(4-hydroxy-2-methylanilino)-N-methylprop-2-enamide
CID 108830280

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-cyclohexyl-N-methyl-3-(3-nitroanilino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-cyclohexyl-N-methyl-3-(3-nitroanilino)prop-2-enamide (CID 108830307) is (Z)-2-cyano-N-cyclohexyl-N-methyl-3-(3-nitroanilino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-cyclohexyl-N-methyl-3-(3-nitroanilino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-cyclohexyl-N-methyl-3-(3-nitroanilino)prop-2-enamide is CN(C(=O)/C(C#N)=C\Nc1cccc([N+](=O)[O-])c1)C1CCCCC1.
What is the InChIKey of (Z)-2-cyano-N-cyclohexyl-N-methyl-3-(3-nitroanilino)prop-2-enamide?
The InChIKey is VIJQBCXGIAFZPP-SEYXRHQNSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-20(15-7-3-2-4-8-15)17(22)13(11-18)12-19-14-6-5-9-16(10-14)21(23)24/h5-6,9-10,12,15,19H,2-4,7-8H2,1H3/b13-12-.
What are the key properties of (Z)-2-cyano-N-cyclohexyl-N-methyl-3-(3-nitroanilino)prop-2-enamide?
(Z)-2-cyano-N-cyclohexyl-N-methyl-3-(3-nitroanilino)prop-2-enamide has a molecular weight of 328.37 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-cyclohexyl-N-methyl-3-(3-nitroanilino)prop-2-enamide is sourced from PubChem (CID 108830307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).