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

C19H17ClN4O3 — CID 108852413

IUPAC(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(N-ethyl-3-methylanilino)prop-2-enamide
SMILESCCN(/C=C(/C#N)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1cccc(C)c1
InChIInChI=1S/C19H17ClN4O3/c1-3-23(16-6-4-5-13(2)9-16)12-14(11-21)19(25)22-15-7-8-17(20)18(10-15)24(26)27/h4-10,12H,3H2,1-2H3,(H,22,25)/b14-12-
InChIKeyRIZCYLLIOQVVFQ-OWBHPGMISA-N
MW384.82 g/mol
LogP4.43
Rot. Bonds6

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

(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(N-ethyl-3-methylanilino)prop-2-enamide (PubChem CID 108852413) has the molecular formula C19H17ClN4O3 and a molecular weight of 384.82 g/mol. Its IUPAC name is (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(N-ethyl-3-methylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(N-ethyl-3-methylanilino)prop-2-enamide
PubChem CID108852413
Molecular FormulaC19H17ClN4O3
Molecular Weight384.82 g/mol
Exact Mass384.10
IUPAC Name(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(N-ethyl-3-methylanilino)prop-2-enamide
SMILESCCN(/C=C(/C#N)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1cccc(C)c1
InChIInChI=1S/C19H17ClN4O3/c1-3-23(16-6-4-5-13(2)9-16)12-14(11-21)19(25)22-15-7-8-17(20)18(10-15)24(26)27/h4-10,12H,3H2,1-2H3,(H,22,25)/b14-12-
InChIKeyRIZCYLLIOQVVFQ-OWBHPGMISA-N
XLogP4.43
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 54.43
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)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(N-methylanilino)prop-2-enamide
CID 108852267
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(dibutylamino)prop-2-enamide
CID 108852298
(Z)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 94841549
(Z)-3-[bis(prop-2-enyl)amino]-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852238
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide
CID 108852355
(Z)-2-cyano-3-(N-ethyl-3-methylanilino)-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843475
(E)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 6308959
(E)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-naphthalen-1-ylprop-2-enamide
CID 6308958
(Z)-N-butyl-2-cyano-3-(N-ethyl-3-methylanilino)prop-2-enamide
CID 108833842
ethyl 4-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108852138
(Z)-3-(benzhydrylamino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852182
(E)-N-(4-chloro-3-nitrophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 19173103

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(N-ethyl-3-methylanilino)prop-2-enamide?
The IUPAC name of (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(N-ethyl-3-methylanilino)prop-2-enamide (CID 108852413) is (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(N-ethyl-3-methylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(N-ethyl-3-methylanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(N-ethyl-3-methylanilino)prop-2-enamide is CCN(/C=C(/C#N)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1cccc(C)c1.
What is the InChIKey of (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(N-ethyl-3-methylanilino)prop-2-enamide?
The InChIKey is RIZCYLLIOQVVFQ-OWBHPGMISA-N. The full InChI is InChI=1S/C19H17ClN4O3/c1-3-23(16-6-4-5-13(2)9-16)12-14(11-21)19(25)22-15-7-8-17(20)18(10-15)24(26)27/h4-10,12H,3H2,1-2H3,(H,22,25)/b14-12-.
What are the key properties of (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(N-ethyl-3-methylanilino)prop-2-enamide?
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(N-ethyl-3-methylanilino)prop-2-enamide has a molecular weight of 384.82 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(N-ethyl-3-methylanilino)prop-2-enamide is sourced from PubChem (CID 108852413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).