3-[(3-nitrobenzoyl)amino]-N-[(1S)-1-phenylethyl]benzamide

C22H19N3O4 — CID 40740169

IUPAC3-[(3-nitrobenzoyl)amino]-N-[(1S)-1-phenylethyl]benzamide
SMILESC[C@H](NC(=O)c1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)c1ccccc1
InChIInChI=1S/C22H19N3O4/c1-15(16-7-3-2-4-8-16)23-21(26)17-9-5-11-19(13-17)24-22(27)18-10-6-12-20(14-18)25(28)29/h2-15H,1H3,(H,23,26)(H,24,27)/t15-/m0/s1
InChIKeySJEZDTFIRBGEDR-HNNXBMFYSA-N
MW389.41 g/mol
LogP4.34
Rot. Bonds6

About 3-[(3-nitrobenzoyl)amino]-N-[(1S)-1-phenylethyl]benzamide

3-[(3-nitrobenzoyl)amino]-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 40740169) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is 3-[(3-nitrobenzoyl)amino]-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name3-[(3-nitrobenzoyl)amino]-N-[(1S)-1-phenylethyl]benzamide
PubChem CID40740169
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Name3-[(3-nitrobenzoyl)amino]-N-[(1S)-1-phenylethyl]benzamide
SMILESC[C@H](NC(=O)c1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)c1ccccc1
InChIInChI=1S/C22H19N3O4/c1-15(16-7-3-2-4-8-16)23-21(26)17-9-5-11-19(13-17)24-22(27)18-10-6-12-20(14-18)25(28)29/h2-15H,1H3,(H,23,26)(H,24,27)/t15-/m0/s1
InChIKeySJEZDTFIRBGEDR-HNNXBMFYSA-N
XLogP4.34
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 54.34
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'}

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Related Compounds

N-[(1S)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397617
N-[(1R)-1-(4-iodophenyl)ethyl]-3-nitrobenzamide
CID 1324309
3-[(2,2-diphenylacetyl)amino]-N-(1-phenylethyl)benzamide
CID 43877741
3-[(3-nitrobenzoyl)amino]benzoic acid;hydrochloride
CID 67278750
propan-2-yl 3-[(3-nitrobenzoyl)amino]benzoate
CID 23849037
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
N-(3-anilinophenyl)-3-nitrobenzamide
CID 78799022
3-[(3-nitrobenzoyl)amino]benzamide
CID 25431511
3-nitro-N-[1-oxo-1-(3-propan-2-ylanilino)propan-2-yl]benzamide
CID 51151547
N-[1-(3-benzamidophenyl)ethyl]-N-methyl-3-nitrobenzamide
CID 46533511
N-(1-phenylethyl)-3-(propanoylamino)benzamide
CID 17309569
3-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103856378

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitrobenzoyl)amino]-N-[(1S)-1-phenylethyl]benzamide?
The IUPAC name of 3-[(3-nitrobenzoyl)amino]-N-[(1S)-1-phenylethyl]benzamide (CID 40740169) is 3-[(3-nitrobenzoyl)amino]-N-[(1S)-1-phenylethyl]benzamide.
What is the SMILES notation for 3-[(3-nitrobenzoyl)amino]-N-[(1S)-1-phenylethyl]benzamide?
The canonical SMILES for 3-[(3-nitrobenzoyl)amino]-N-[(1S)-1-phenylethyl]benzamide is C[C@H](NC(=O)c1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)c1ccccc1.
What is the InChIKey of 3-[(3-nitrobenzoyl)amino]-N-[(1S)-1-phenylethyl]benzamide?
The InChIKey is SJEZDTFIRBGEDR-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-15(16-7-3-2-4-8-16)23-21(26)17-9-5-11-19(13-17)24-22(27)18-10-6-12-20(14-18)25(28)29/h2-15H,1H3,(H,23,26)(H,24,27)/t15-/m0/s1.
What are the key properties of 3-[(3-nitrobenzoyl)amino]-N-[(1S)-1-phenylethyl]benzamide?
3-[(3-nitrobenzoyl)amino]-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 389.41 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitrobenzoyl)amino]-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 40740169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).