(Z)-3-(N-benzylanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide

C23H18N4O3 — CID 108853453

IUPAC(Z)-3-(N-benzylanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C/N(Cc1ccccc1)c1ccccc1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H18N4O3/c24-15-19(23(28)25-20-10-7-13-22(14-20)27(29)30)17-26(21-11-5-2-6-12-21)16-18-8-3-1-4-9-18/h1-14,17H,16H2,(H,25,28)/b19-17-
InChIKeyVCZKQROUSPJOJU-ZPHPHTNESA-N
MW398.42 g/mol
LogP4.65
Rot. Bonds7

About (Z)-3-(N-benzylanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide

(Z)-3-(N-benzylanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 108853453) has the molecular formula C23H18N4O3 and a molecular weight of 398.42 g/mol. Its IUPAC name is (Z)-3-(N-benzylanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(N-benzylanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
PubChem CID108853453
Molecular FormulaC23H18N4O3
Molecular Weight398.42 g/mol
Exact Mass398.14
IUPAC Name(Z)-3-(N-benzylanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C/N(Cc1ccccc1)c1ccccc1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H18N4O3/c24-15-19(23(28)25-20-10-7-13-22(14-20)27(29)30)17-26(21-11-5-2-6-12-21)16-18-8-3-1-4-9-18/h1-14,17H,16H2,(H,25,28)/b19-17-
InChIKeyVCZKQROUSPJOJU-ZPHPHTNESA-N
XLogP4.65
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 54.65
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-(N-benzylanilino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 108853080
(Z)-2-cyano-3-(dibenzylamino)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852663
(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852527
4-[[[(Z)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
CID 108853396
(Z)-3-[(3-chlorophenyl)methylamino]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853569
(Z)-3-[benzyl(methyl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852625
(Z)-3-(N-benzylanilino)-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824842
(Z)-3-(N-benzylanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857183
(Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-(3-nitrophenyl)prop-2-enamide
CID 108853467
(Z)-2-cyano-3-(2-methylanilino)-N-(3-nitrophenyl)prop-2-enamide
CID 108853250
(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853304
(Z)-3-(3-chloroanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853355

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(N-benzylanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(N-benzylanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide (CID 108853453) is (Z)-3-(N-benzylanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(N-benzylanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(N-benzylanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide is N#C/C(=C/N(Cc1ccccc1)c1ccccc1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (Z)-3-(N-benzylanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide?
The InChIKey is VCZKQROUSPJOJU-ZPHPHTNESA-N. The full InChI is InChI=1S/C23H18N4O3/c24-15-19(23(28)25-20-10-7-13-22(14-20)27(29)30)17-26(21-11-5-2-6-12-21)16-18-8-3-1-4-9-18/h1-14,17H,16H2,(H,25,28)/b19-17-.
What are the key properties of (Z)-3-(N-benzylanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide?
(Z)-3-(N-benzylanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 398.42 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(N-benzylanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 108853453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).