(Z)-2-cyano-N-(3-nitrophenyl)-3-(4-propan-2-ylanilino)prop-2-enamide

C19H18N4O3 — CID 108853248

IUPAC(Z)-2-cyano-N-(3-nitrophenyl)-3-(4-propan-2-ylanilino)prop-2-enamide
SMILESCC(C)c1ccc(N/C=C(/C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H18N4O3/c1-13(2)14-6-8-16(9-7-14)21-12-15(11-20)19(24)22-17-4-3-5-18(10-17)23(25)26/h3-10,12-13,21H,1-2H3,(H,22,24)/b15-12-
InChIKeySQFMPKBQZHTLBW-QINSGFPZSA-N
MW350.38 g/mol
LogP4.18
Rot. Bonds6

About (Z)-2-cyano-N-(3-nitrophenyl)-3-(4-propan-2-ylanilino)prop-2-enamide

(Z)-2-cyano-N-(3-nitrophenyl)-3-(4-propan-2-ylanilino)prop-2-enamide (PubChem CID 108853248) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is (Z)-2-cyano-N-(3-nitrophenyl)-3-(4-propan-2-ylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(3-nitrophenyl)-3-(4-propan-2-ylanilino)prop-2-enamide
PubChem CID108853248
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name(Z)-2-cyano-N-(3-nitrophenyl)-3-(4-propan-2-ylanilino)prop-2-enamide
SMILESCC(C)c1ccc(N/C=C(/C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H18N4O3/c1-13(2)14-6-8-16(9-7-14)21-12-15(11-20)19(24)22-17-4-3-5-18(10-17)23(25)26/h3-10,12-13,21H,1-2H3,(H,22,24)/b15-12-
InChIKeySQFMPKBQZHTLBW-QINSGFPZSA-N
XLogP4.18
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 54.18
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)-3-(3-chloroanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853355
N'-(3-nitrophenyl)-N-(4-propan-2-ylphenyl)oxamide
CID 45001038
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820625
(Z)-N-(4-bromophenyl)-2-cyano-3-(3-nitroanilino)prop-2-enamide
CID 108815790
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)prop-2-enamide
CID 108815044
(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853262
(Z)-2-cyano-3-(2-methylanilino)-N-(3-nitrophenyl)prop-2-enamide
CID 108853250
(Z)-N-butan-2-yl-2-cyano-3-(3-nitroanilino)prop-2-enamide
CID 108834391
(Z)-3-(2-tert-butylanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853476
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108827247
(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853590
(Z)-2-cyano-3-[3-(dimethylamino)anilino]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820750

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(3-nitrophenyl)-3-(4-propan-2-ylanilino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(3-nitrophenyl)-3-(4-propan-2-ylanilino)prop-2-enamide (CID 108853248) is (Z)-2-cyano-N-(3-nitrophenyl)-3-(4-propan-2-ylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(3-nitrophenyl)-3-(4-propan-2-ylanilino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(3-nitrophenyl)-3-(4-propan-2-ylanilino)prop-2-enamide is CC(C)c1ccc(N/C=C(/C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (Z)-2-cyano-N-(3-nitrophenyl)-3-(4-propan-2-ylanilino)prop-2-enamide?
The InChIKey is SQFMPKBQZHTLBW-QINSGFPZSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-13(2)14-6-8-16(9-7-14)21-12-15(11-20)19(24)22-17-4-3-5-18(10-17)23(25)26/h3-10,12-13,21H,1-2H3,(H,22,24)/b15-12-.
What are the key properties of (Z)-2-cyano-N-(3-nitrophenyl)-3-(4-propan-2-ylanilino)prop-2-enamide?
(Z)-2-cyano-N-(3-nitrophenyl)-3-(4-propan-2-ylanilino)prop-2-enamide has a molecular weight of 350.38 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(3-nitrophenyl)-3-(4-propan-2-ylanilino)prop-2-enamide is sourced from PubChem (CID 108853248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).