4-[3-[methyl-[(4-nitrophenyl)methyl]amino]-3-oxoprop-1-enyl]benzamide

C18H17N3O4 — CID 71925142

IUPAC4-[3-[methyl-[(4-nitrophenyl)methyl]amino]-3-oxoprop-1-enyl]benzamide
SMILESCN(Cc1ccc([N+](=O)[O-])cc1)C(=O)C=Cc1ccc(C(N)=O)cc1
InChIInChI=1S/C18H17N3O4/c1-20(12-14-4-9-16(10-5-14)21(24)25)17(22)11-6-13-2-7-15(8-3-13)18(19)23/h2-11H,12H2,1H3,(H2,19,23)
InChIKeyVPTIBYXQLBCYRS-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.37
Rot. Bonds6

About 4-[3-[methyl-[(4-nitrophenyl)methyl]amino]-3-oxoprop-1-enyl]benzamide

4-[3-[methyl-[(4-nitrophenyl)methyl]amino]-3-oxoprop-1-enyl]benzamide (PubChem CID 71925142) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 4-[3-[methyl-[(4-nitrophenyl)methyl]amino]-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound Name4-[3-[methyl-[(4-nitrophenyl)methyl]amino]-3-oxoprop-1-enyl]benzamide
PubChem CID71925142
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name4-[3-[methyl-[(4-nitrophenyl)methyl]amino]-3-oxoprop-1-enyl]benzamide
SMILESCN(Cc1ccc([N+](=O)[O-])cc1)C(=O)C=Cc1ccc(C(N)=O)cc1
InChIInChI=1S/C18H17N3O4/c1-20(12-14-4-9-16(10-5-14)21(24)25)17(22)11-6-13-2-7-15(8-3-13)18(19)23/h2-11H,12H2,1H3,(H2,19,23)
InChIKeyVPTIBYXQLBCYRS-UHFFFAOYSA-N
XLogP2.37
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 26619338
(E)-N-benzyl-N-[[4-(dimethylamino)phenyl]methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 42706267
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852730
(E)-N-methyl-3-(4-nitrophenyl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
CID 27333156
2-methyl-3-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 76912370
(E)-3-(4-aminophenyl)-N-[(4-fluorophenyl)methyl]-N-methylprop-2-enamide
CID 115342919
1-[3-[[methyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495365
N-cyclopropyl-4-[[cyclopropyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
CID 34178930
(E)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide
CID 99995976
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7860598
(2E,4E)-N-methoxy-N-methyl-5-(4-nitrophenyl)penta-2,4-dienamide
CID 134907476
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342

Frequently Asked Questions

What is the IUPAC name of 4-[3-[methyl-[(4-nitrophenyl)methyl]amino]-3-oxoprop-1-enyl]benzamide?
The IUPAC name of 4-[3-[methyl-[(4-nitrophenyl)methyl]amino]-3-oxoprop-1-enyl]benzamide (CID 71925142) is 4-[3-[methyl-[(4-nitrophenyl)methyl]amino]-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for 4-[3-[methyl-[(4-nitrophenyl)methyl]amino]-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for 4-[3-[methyl-[(4-nitrophenyl)methyl]amino]-3-oxoprop-1-enyl]benzamide is CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)C=Cc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[3-[methyl-[(4-nitrophenyl)methyl]amino]-3-oxoprop-1-enyl]benzamide?
The InChIKey is VPTIBYXQLBCYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-20(12-14-4-9-16(10-5-14)21(24)25)17(22)11-6-13-2-7-15(8-3-13)18(19)23/h2-11H,12H2,1H3,(H2,19,23).
What are the key properties of 4-[3-[methyl-[(4-nitrophenyl)methyl]amino]-3-oxoprop-1-enyl]benzamide?
4-[3-[methyl-[(4-nitrophenyl)methyl]amino]-3-oxoprop-1-enyl]benzamide has a molecular weight of 339.35 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[methyl-[(4-nitrophenyl)methyl]amino]-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 71925142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).