(Z)-2-cyano-3-[(2-methylcyclohexyl)amino]-N-(3-nitrophenyl)prop-2-enamide

C17H20N4O3 — CID 108853421

IUPAC(Z)-2-cyano-3-[(2-methylcyclohexyl)amino]-N-(3-nitrophenyl)prop-2-enamide
SMILESCC1CCCCC1N/C=C(/C#N)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H20N4O3/c1-12-5-2-3-8-16(12)19-11-13(10-18)17(22)20-14-6-4-7-15(9-14)21(23)24/h4,6-7,9,11-12,16,19H,2-3,5,8H2,1H3,(H,20,22)/b13-11-
InChIKeyCNFMPQHIEXWCME-QBFSEMIESA-N
MW328.37 g/mol
LogP3.11
Rot. Bonds5

About (Z)-2-cyano-3-[(2-methylcyclohexyl)amino]-N-(3-nitrophenyl)prop-2-enamide

(Z)-2-cyano-3-[(2-methylcyclohexyl)amino]-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 108853421) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is (Z)-2-cyano-3-[(2-methylcyclohexyl)amino]-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[(2-methylcyclohexyl)amino]-N-(3-nitrophenyl)prop-2-enamide
PubChem CID108853421
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name(Z)-2-cyano-3-[(2-methylcyclohexyl)amino]-N-(3-nitrophenyl)prop-2-enamide
SMILESCC1CCCCC1N/C=C(/C#N)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H20N4O3/c1-12-5-2-3-8-16(12)19-11-13(10-18)17(22)20-14-6-4-7-15(9-14)21(23)24/h4,6-7,9,11-12,16,19H,2-3,5,8H2,1H3,(H,20,22)/b13-11-
InChIKeyCNFMPQHIEXWCME-QBFSEMIESA-N
XLogP3.11
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.11
H-Bond Donors ≤ 52
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

3-[[(Z)-2-cyano-3-[(2-methylcyclohexyl)amino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819591
(Z)-2-cyano-3-(2-methylpiperidin-1-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 108853407
(Z)-2-cyano-3-(2-methylanilino)-N-(3-nitrophenyl)prop-2-enamide
CID 108853250
(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 108853278
(Z)-3-(3-chloroanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853355
(Z)-2-cyano-N-(3-nitrophenyl)-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108853248
(Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-(3-nitrophenyl)prop-2-enamide
CID 108853467
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)prop-2-enamide
CID 108815044
(Z)-3-(2-tert-butylanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853476
(Z)-2-cyano-3-[(2-methylcyclohexyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822574
(E)-2-cyano-3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 1271874
(Z)-N-(4-bromophenyl)-2-cyano-3-(3-nitroanilino)prop-2-enamide
CID 108815790

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[(2-methylcyclohexyl)amino]-N-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[(2-methylcyclohexyl)amino]-N-(3-nitrophenyl)prop-2-enamide (CID 108853421) is (Z)-2-cyano-3-[(2-methylcyclohexyl)amino]-N-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[(2-methylcyclohexyl)amino]-N-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[(2-methylcyclohexyl)amino]-N-(3-nitrophenyl)prop-2-enamide is CC1CCCCC1N/C=C(/C#N)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (Z)-2-cyano-3-[(2-methylcyclohexyl)amino]-N-(3-nitrophenyl)prop-2-enamide?
The InChIKey is CNFMPQHIEXWCME-QBFSEMIESA-N. The full InChI is InChI=1S/C17H20N4O3/c1-12-5-2-3-8-16(12)19-11-13(10-18)17(22)20-14-6-4-7-15(9-14)21(23)24/h4,6-7,9,11-12,16,19H,2-3,5,8H2,1H3,(H,20,22)/b13-11-.
What are the key properties of (Z)-2-cyano-3-[(2-methylcyclohexyl)amino]-N-(3-nitrophenyl)prop-2-enamide?
(Z)-2-cyano-3-[(2-methylcyclohexyl)amino]-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 328.37 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[(2-methylcyclohexyl)amino]-N-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 108853421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).