(E)-2-cyano-N-(4-methyl-3-nitrophenyl)-3-(2-propoxyphenyl)prop-2-enamide

C20H19N3O4 — CID 19206737

IUPAC(E)-2-cyano-N-(4-methyl-3-nitrophenyl)-3-(2-propoxyphenyl)prop-2-enamide
SMILESCCCOc1ccccc1/C=C(\C#N)C(=O)Nc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C20H19N3O4/c1-3-10-27-19-7-5-4-6-15(19)11-16(13-21)20(24)22-17-9-8-14(2)18(12-17)23(25)26/h4-9,11-12H,3,10H2,1-2H3,(H,22,24)/b16-11+
InChIKeyNNQXPZGYMIBMJL-LFIBNONCSA-N
MW365.39 g/mol
LogP4.24
Rot. Bonds7

About (E)-2-cyano-N-(4-methyl-3-nitrophenyl)-3-(2-propoxyphenyl)prop-2-enamide

(E)-2-cyano-N-(4-methyl-3-nitrophenyl)-3-(2-propoxyphenyl)prop-2-enamide (PubChem CID 19206737) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is (E)-2-cyano-N-(4-methyl-3-nitrophenyl)-3-(2-propoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(4-methyl-3-nitrophenyl)-3-(2-propoxyphenyl)prop-2-enamide
PubChem CID19206737
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name(E)-2-cyano-N-(4-methyl-3-nitrophenyl)-3-(2-propoxyphenyl)prop-2-enamide
SMILESCCCOc1ccccc1/C=C(\C#N)C(=O)Nc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C20H19N3O4/c1-3-10-27-19-7-5-4-6-15(19)11-16(13-21)20(24)22-17-9-8-14(2)18(12-17)23(25)26/h4-9,11-12H,3,10H2,1-2H3,(H,22,24)/b16-11+
InChIKeyNNQXPZGYMIBMJL-LFIBNONCSA-N
XLogP4.24
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 54.24
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

(E)-2-cyano-N-(3-nitrophenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 19206731
propyl 4-[[(E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19206665
(E)-N-(4-bromo-2-methylphenyl)-2-cyano-3-(2-propoxyphenyl)prop-2-enamide
CID 19229123
(E)-2-cyano-N-(4-iodo-2-methylphenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 19206724
2-cyano-3-(2-propoxyphenyl)prop-2-enoate
CID 3287238
2-cyano-N-(2,6-dimethylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 78649930
(E)-2-cyano-3-(2-propoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 19206693
(E)-3-[2-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126233396
(Z)-2-cyano-3-(2-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 124644502
(E)-N-butan-2-yl-2-cyano-3-(2-propoxyphenyl)prop-2-enamide
CID 19206765
cyclohexyl 4-[[(E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19206667
(4-nitrophenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate
CID 19206827

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(4-methyl-3-nitrophenyl)-3-(2-propoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(4-methyl-3-nitrophenyl)-3-(2-propoxyphenyl)prop-2-enamide (CID 19206737) is (E)-2-cyano-N-(4-methyl-3-nitrophenyl)-3-(2-propoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(4-methyl-3-nitrophenyl)-3-(2-propoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(4-methyl-3-nitrophenyl)-3-(2-propoxyphenyl)prop-2-enamide is CCCOc1ccccc1/C=C(\C#N)C(=O)Nc1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of (E)-2-cyano-N-(4-methyl-3-nitrophenyl)-3-(2-propoxyphenyl)prop-2-enamide?
The InChIKey is NNQXPZGYMIBMJL-LFIBNONCSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-3-10-27-19-7-5-4-6-15(19)11-16(13-21)20(24)22-17-9-8-14(2)18(12-17)23(25)26/h4-9,11-12H,3,10H2,1-2H3,(H,22,24)/b16-11+.
What are the key properties of (E)-2-cyano-N-(4-methyl-3-nitrophenyl)-3-(2-propoxyphenyl)prop-2-enamide?
(E)-2-cyano-N-(4-methyl-3-nitrophenyl)-3-(2-propoxyphenyl)prop-2-enamide has a molecular weight of 365.39 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(4-methyl-3-nitrophenyl)-3-(2-propoxyphenyl)prop-2-enamide is sourced from PubChem (CID 19206737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).