N-[(E)-1-nitro-2-[[(1R)-1-phenylethyl]amino]ethenyl]benzamide

C17H17N3O3 — CID 177477801

IUPACN-[(E)-1-nitro-2-[[(1R)-1-phenylethyl]amino]ethenyl]benzamide
SMILESC[C@@H](N/C=C(\NC(=O)c1ccccc1)[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C17H17N3O3/c1-13(14-8-4-2-5-9-14)18-12-16(20(22)23)19-17(21)15-10-6-3-7-11-15/h2-13,18H,1H3,(H,19,21)/b16-12+/t13-/m1/s1
InChIKeyIQLTWRABHCDLSI-MLDYKZIASA-N
MW311.34 g/mol
LogP2.84
Rot. Bonds6

About N-[(E)-1-nitro-2-[[(1R)-1-phenylethyl]amino]ethenyl]benzamide

N-[(E)-1-nitro-2-[[(1R)-1-phenylethyl]amino]ethenyl]benzamide (PubChem CID 177477801) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is N-[(E)-1-nitro-2-[[(1R)-1-phenylethyl]amino]ethenyl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-nitro-2-[[(1R)-1-phenylethyl]amino]ethenyl]benzamide
PubChem CID177477801
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC NameN-[(E)-1-nitro-2-[[(1R)-1-phenylethyl]amino]ethenyl]benzamide
SMILESC[C@@H](N/C=C(\NC(=O)c1ccccc1)[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C17H17N3O3/c1-13(14-8-4-2-5-9-14)18-12-16(20(22)23)19-17(21)15-10-6-3-7-11-15/h2-13,18H,1H3,(H,19,21)/b16-12+/t13-/m1/s1
InChIKeyIQLTWRABHCDLSI-MLDYKZIASA-N
XLogP2.84
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-1-nitro-2-[[(1R)-1-phenylethyl]amino]ethenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-nitro-2-[[(1R)-1-phenylethyl]amino]ethenyl]benzamide?
The IUPAC name of N-[(E)-1-nitro-2-[[(1R)-1-phenylethyl]amino]ethenyl]benzamide (CID 177477801) is N-[(E)-1-nitro-2-[[(1R)-1-phenylethyl]amino]ethenyl]benzamide.
What is the SMILES notation for N-[(E)-1-nitro-2-[[(1R)-1-phenylethyl]amino]ethenyl]benzamide?
The canonical SMILES for N-[(E)-1-nitro-2-[[(1R)-1-phenylethyl]amino]ethenyl]benzamide is C[C@@H](N/C=C(\NC(=O)c1ccccc1)[N+](=O)[O-])c1ccccc1.
What is the InChIKey of N-[(E)-1-nitro-2-[[(1R)-1-phenylethyl]amino]ethenyl]benzamide?
The InChIKey is IQLTWRABHCDLSI-MLDYKZIASA-N. The full InChI is InChI=1S/C17H17N3O3/c1-13(14-8-4-2-5-9-14)18-12-16(20(22)23)19-17(21)15-10-6-3-7-11-15/h2-13,18H,1H3,(H,19,21)/b16-12+/t13-/m1/s1.
What are the key properties of N-[(E)-1-nitro-2-[[(1R)-1-phenylethyl]amino]ethenyl]benzamide?
N-[(E)-1-nitro-2-[[(1R)-1-phenylethyl]amino]ethenyl]benzamide has a molecular weight of 311.34 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-nitro-2-[[(1R)-1-phenylethyl]amino]ethenyl]benzamide is sourced from PubChem (CID 177477801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).