(Z)-2-cyano-3-(4-nitroanilino)-N-(1-phenylethyl)prop-2-enamide

C18H16N4O3 — CID 108839972

IUPAC(Z)-2-cyano-3-(4-nitroanilino)-N-(1-phenylethyl)prop-2-enamide
SMILESCC(NC(=O)/C(C#N)=C\Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C18H16N4O3/c1-13(14-5-3-2-4-6-14)21-18(23)15(11-19)12-20-16-7-9-17(10-8-16)22(24)25/h2-10,12-13,20H,1H3,(H,21,23)/b15-12-
InChIKeyXLAFBIASGBIUIS-QINSGFPZSA-N
MW336.35 g/mol
LogP3.29
Rot. Bonds6

About (Z)-2-cyano-3-(4-nitroanilino)-N-(1-phenylethyl)prop-2-enamide

(Z)-2-cyano-3-(4-nitroanilino)-N-(1-phenylethyl)prop-2-enamide (PubChem CID 108839972) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is (Z)-2-cyano-3-(4-nitroanilino)-N-(1-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(4-nitroanilino)-N-(1-phenylethyl)prop-2-enamide
PubChem CID108839972
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name(Z)-2-cyano-3-(4-nitroanilino)-N-(1-phenylethyl)prop-2-enamide
SMILESCC(NC(=O)/C(C#N)=C\Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C18H16N4O3/c1-13(14-5-3-2-4-6-14)21-18(23)15(11-19)12-20-16-7-9-17(10-8-16)22(24)25/h2-10,12-13,20H,1H3,(H,21,23)/b15-12-
InChIKeyXLAFBIASGBIUIS-QINSGFPZSA-N
XLogP3.29
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.29
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

(Z)-2-cyano-3-(4-nitroanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848869
3-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]benzoic acid
CID 108839873
(Z)-N-benzhydryl-2-cyano-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108840258
(Z)-3-(benzhydrylamino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 108852928
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(4-nitroanilino)prop-2-enenitrile
CID 108832535
(E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 6109309
(Z)-2-cyano-3-(2-methoxy-5-nitrophenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126236087
(Z)-2-cyano-N-(3-nitrophenyl)-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108853248
(Z)-2-cyano-3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 99822584
(Z)-2-cyano-3-(cycloheptylamino)-N-(1-phenylethyl)prop-2-enamide
CID 108840126
(Z)-2-cyano-N-(1-phenylethyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108839983
4-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoic acid
CID 108848416

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(4-nitroanilino)-N-(1-phenylethyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(4-nitroanilino)-N-(1-phenylethyl)prop-2-enamide (CID 108839972) is (Z)-2-cyano-3-(4-nitroanilino)-N-(1-phenylethyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(4-nitroanilino)-N-(1-phenylethyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(4-nitroanilino)-N-(1-phenylethyl)prop-2-enamide is CC(NC(=O)/C(C#N)=C\Nc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of (Z)-2-cyano-3-(4-nitroanilino)-N-(1-phenylethyl)prop-2-enamide?
The InChIKey is XLAFBIASGBIUIS-QINSGFPZSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-13(14-5-3-2-4-6-14)21-18(23)15(11-19)12-20-16-7-9-17(10-8-16)22(24)25/h2-10,12-13,20H,1H3,(H,21,23)/b15-12-.
What are the key properties of (Z)-2-cyano-3-(4-nitroanilino)-N-(1-phenylethyl)prop-2-enamide?
(Z)-2-cyano-3-(4-nitroanilino)-N-(1-phenylethyl)prop-2-enamide has a molecular weight of 336.35 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(4-nitroanilino)-N-(1-phenylethyl)prop-2-enamide is sourced from PubChem (CID 108839972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).