N-[(E)-1-(3-nitrophenyl)-3-oxo-3-(propan-2-ylamino)prop-1-en-2-yl]benzamide

C19H19N3O4 — CID 5339059

IUPACN-[(E)-1-(3-nitrophenyl)-3-oxo-3-(propan-2-ylamino)prop-1-en-2-yl]benzamide
SMILESCC(C)NC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1
InChIInChI=1S/C19H19N3O4/c1-13(2)20-19(24)17(21-18(23)15-8-4-3-5-9-15)12-14-7-6-10-16(11-14)22(25)26/h3-13H,1-2H3,(H,20,24)(H,21,23)/b17-12+
InChIKeyIACVFWKBAJGTAT-SFQUDFHCSA-N
MW353.38 g/mol
LogP2.89
Rot. Bonds6

About N-[(E)-1-(3-nitrophenyl)-3-oxo-3-(propan-2-ylamino)prop-1-en-2-yl]benzamide

N-[(E)-1-(3-nitrophenyl)-3-oxo-3-(propan-2-ylamino)prop-1-en-2-yl]benzamide (PubChem CID 5339059) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is N-[(E)-1-(3-nitrophenyl)-3-oxo-3-(propan-2-ylamino)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-(3-nitrophenyl)-3-oxo-3-(propan-2-ylamino)prop-1-en-2-yl]benzamide
PubChem CID5339059
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC NameN-[(E)-1-(3-nitrophenyl)-3-oxo-3-(propan-2-ylamino)prop-1-en-2-yl]benzamide
SMILESCC(C)NC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1
InChIInChI=1S/C19H19N3O4/c1-13(2)20-19(24)17(21-18(23)15-8-4-3-5-9-15)12-14-7-6-10-16(11-14)22(25)26/h3-13H,1-2H3,(H,20,24)(H,21,23)/b17-12+
InChIKeyIACVFWKBAJGTAT-SFQUDFHCSA-N
XLogP2.89
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.89
H-Bond Donors ≤ 52
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

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N-(5-Hydroxycarbamoyl-pentyl)-4-nitro-benzamide
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CID 14783868
3-Nitro-N-[(1r)-1-Phenylethyl]-5-(Trifluoromethyl)benzamide
CID 57339440

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(3-nitrophenyl)-3-oxo-3-(propan-2-ylamino)prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-(3-nitrophenyl)-3-oxo-3-(propan-2-ylamino)prop-1-en-2-yl]benzamide (CID 5339059) is N-[(E)-1-(3-nitrophenyl)-3-oxo-3-(propan-2-ylamino)prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-(3-nitrophenyl)-3-oxo-3-(propan-2-ylamino)prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-(3-nitrophenyl)-3-oxo-3-(propan-2-ylamino)prop-1-en-2-yl]benzamide is CC(C)NC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(E)-1-(3-nitrophenyl)-3-oxo-3-(propan-2-ylamino)prop-1-en-2-yl]benzamide?
The InChIKey is IACVFWKBAJGTAT-SFQUDFHCSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-13(2)20-19(24)17(21-18(23)15-8-4-3-5-9-15)12-14-7-6-10-16(11-14)22(25)26/h3-13H,1-2H3,(H,20,24)(H,21,23)/b17-12+.
What are the key properties of N-[(E)-1-(3-nitrophenyl)-3-oxo-3-(propan-2-ylamino)prop-1-en-2-yl]benzamide?
N-[(E)-1-(3-nitrophenyl)-3-oxo-3-(propan-2-ylamino)prop-1-en-2-yl]benzamide has a molecular weight of 353.38 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(3-nitrophenyl)-3-oxo-3-(propan-2-ylamino)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 5339059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).