(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(3-ethoxypropylamino)prop-2-enamide

C15H17ClN4O4 — CID 108852165

IUPAC(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(3-ethoxypropylamino)prop-2-enamide
SMILESCCOCCCN/C=C(/C#N)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H17ClN4O4/c1-2-24-7-3-6-18-10-11(9-17)15(21)19-12-4-5-13(16)14(8-12)20(22)23/h4-5,8,10,18H,2-3,6-7H2,1H3,(H,19,21)/b11-10-
InChIKeyGWVJTTSDRFEJGB-KHPPLWFESA-N
MW352.78 g/mol
LogP2.61
Rot. Bonds9

About (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(3-ethoxypropylamino)prop-2-enamide

(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(3-ethoxypropylamino)prop-2-enamide (PubChem CID 108852165) has the molecular formula C15H17ClN4O4 and a molecular weight of 352.78 g/mol. Its IUPAC name is (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(3-ethoxypropylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(3-ethoxypropylamino)prop-2-enamide
PubChem CID108852165
Molecular FormulaC15H17ClN4O4
Molecular Weight352.78 g/mol
Exact Mass352.09
IUPAC Name(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(3-ethoxypropylamino)prop-2-enamide
SMILESCCOCCCN/C=C(/C#N)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H17ClN4O4/c1-2-24-7-3-6-18-10-11(9-17)15(21)19-12-4-5-13(16)14(8-12)20(22)23/h4-5,8,10,18H,2-3,6-7H2,1H3,(H,19,21)/b11-10-
InChIKeyGWVJTTSDRFEJGB-KHPPLWFESA-N
XLogP2.61
TPSA117.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.78
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide
CID 108852355
ethyl 4-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108852138
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(prop-2-enylamino)prop-2-enamide
CID 108852316
(Z)-3-(3-butoxypropylamino)-N-(3-chloro-4-methylphenyl)-2-cyanoprop-2-enamide
CID 108822072
4-amino-N-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]benzamide
CID 108852361
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(dibutylamino)prop-2-enamide
CID 108852298
(Z)-3-(5-chloro-2-methylanilino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852208
(Z)-2-cyano-3-(3-ethoxypropylamino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826164
(Z)-3-(4-chloro-2,5-dimethoxyanilino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852402
1-(4-chloro-3-nitrophenyl)-3-(2-ethoxyethyl)urea
CID 47248429
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(pentylamino)prop-2-enamide
CID 108825900
(Z)-3-(benzhydrylamino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852182

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(3-ethoxypropylamino)prop-2-enamide?
The IUPAC name of (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(3-ethoxypropylamino)prop-2-enamide (CID 108852165) is (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(3-ethoxypropylamino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(3-ethoxypropylamino)prop-2-enamide?
The canonical SMILES for (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(3-ethoxypropylamino)prop-2-enamide is CCOCCCN/C=C(/C#N)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(3-ethoxypropylamino)prop-2-enamide?
The InChIKey is GWVJTTSDRFEJGB-KHPPLWFESA-N. The full InChI is InChI=1S/C15H17ClN4O4/c1-2-24-7-3-6-18-10-11(9-17)15(21)19-12-4-5-13(16)14(8-12)20(22)23/h4-5,8,10,18H,2-3,6-7H2,1H3,(H,19,21)/b11-10-.
What are the key properties of (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(3-ethoxypropylamino)prop-2-enamide?
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(3-ethoxypropylamino)prop-2-enamide has a molecular weight of 352.78 g/mol, XLogP of 2.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(3-ethoxypropylamino)prop-2-enamide is sourced from PubChem (CID 108852165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).