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

C18H23ClN4O3 — CID 108852298

IUPAC(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(dibutylamino)prop-2-enamide
SMILESCCCCN(/C=C(/C#N)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)CCCC
InChIInChI=1S/C18H23ClN4O3/c1-3-5-9-22(10-6-4-2)13-14(12-20)18(24)21-15-7-8-16(19)17(11-15)23(25)26/h7-8,11,13H,3-6,9-10H2,1-2H3,(H,21,24)/b14-13-
InChIKeyLCSQJKLVFLTDBI-YPKPFQOOSA-N
MW378.86 g/mol
LogP4.50
Rot. Bonds10

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

(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(dibutylamino)prop-2-enamide (PubChem CID 108852298) has the molecular formula C18H23ClN4O3 and a molecular weight of 378.86 g/mol. Its IUPAC name is (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(dibutylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(dibutylamino)prop-2-enamide
PubChem CID108852298
Molecular FormulaC18H23ClN4O3
Molecular Weight378.86 g/mol
Exact Mass378.15
IUPAC Name(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(dibutylamino)prop-2-enamide
SMILESCCCCN(/C=C(/C#N)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)CCCC
InChIInChI=1S/C18H23ClN4O3/c1-3-5-9-22(10-6-4-2)13-14(12-20)18(24)21-15-7-8-16(19)17(11-15)23(25)26/h7-8,11,13H,3-6,9-10H2,1-2H3,(H,21,24)/b14-13-
InChIKeyLCSQJKLVFLTDBI-YPKPFQOOSA-N
XLogP4.50
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 54.50
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-[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-(N-methylanilino)prop-2-enamide
CID 108852267
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(N-ethyl-3-methylanilino)prop-2-enamide
CID 108852413
N'-butyl-N-(4-chloro-3-nitrophenyl)-N'-propyloxamide
CID 108512726
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(prop-2-enylamino)prop-2-enamide
CID 108852316
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide
CID 108852355
4-[[(Z)-2-cyano-3-(dibutylamino)prop-2-enoyl]amino]benzoic acid
CID 108823316
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(3-ethoxypropylamino)prop-2-enamide
CID 108852165
(E)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 6308959
(E)-N-(4-chloro-3-nitrophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 19173103
(Z)-3-[butyl(methyl)amino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853829
ethyl 4-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108852138

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(dibutylamino)prop-2-enamide?
The IUPAC name of (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(dibutylamino)prop-2-enamide (CID 108852298) is (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(dibutylamino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(dibutylamino)prop-2-enamide?
The canonical SMILES for (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(dibutylamino)prop-2-enamide is CCCCN(/C=C(/C#N)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)CCCC.
What is the InChIKey of (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(dibutylamino)prop-2-enamide?
The InChIKey is LCSQJKLVFLTDBI-YPKPFQOOSA-N. The full InChI is InChI=1S/C18H23ClN4O3/c1-3-5-9-22(10-6-4-2)13-14(12-20)18(24)21-15-7-8-16(19)17(11-15)23(25)26/h7-8,11,13H,3-6,9-10H2,1-2H3,(H,21,24)/b14-13-.
What are the key properties of (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(dibutylamino)prop-2-enamide?
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(dibutylamino)prop-2-enamide has a molecular weight of 378.86 g/mol, XLogP of 4.50, 10 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-(dibutylamino)prop-2-enamide is sourced from PubChem (CID 108852298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).