3-nitro-4-[[2-(phenylcarbamoyl)anilino]methyl]benzamide

C21H18N4O4 — CID 99165222

IUPAC3-nitro-4-[[2-(phenylcarbamoyl)anilino]methyl]benzamide
SMILESNC(=O)c1ccc(CNc2ccccc2C(=O)Nc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H18N4O4/c22-20(26)14-10-11-15(19(12-14)25(28)29)13-23-18-9-5-4-8-17(18)21(27)24-16-6-2-1-3-7-16/h1-12,23H,13H2,(H2,22,26)(H,24,27)
InChIKeyQZUTVAGZGUQDCI-UHFFFAOYSA-N
MW390.40 g/mol
LogP3.56
Rot. Bonds7

About 3-nitro-4-[[2-(phenylcarbamoyl)anilino]methyl]benzamide

3-nitro-4-[[2-(phenylcarbamoyl)anilino]methyl]benzamide (PubChem CID 99165222) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is 3-nitro-4-[[2-(phenylcarbamoyl)anilino]methyl]benzamide.

Molecular Properties

Compound Name3-nitro-4-[[2-(phenylcarbamoyl)anilino]methyl]benzamide
PubChem CID99165222
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC Name3-nitro-4-[[2-(phenylcarbamoyl)anilino]methyl]benzamide
SMILESNC(=O)c1ccc(CNc2ccccc2C(=O)Nc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H18N4O4/c22-20(26)14-10-11-15(19(12-14)25(28)29)13-23-18-9-5-4-8-17(18)21(27)24-16-6-2-1-3-7-16/h1-12,23H,13H2,(H2,22,26)(H,24,27)
InChIKeyQZUTVAGZGUQDCI-UHFFFAOYSA-N
XLogP3.56
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-[[4-benzamido-2-(trifluoromethyl)anilino]methyl]-3-nitrobenzamide
CID 60524221
2-(4-carbamoyl-2-nitrophenyl)acetic acid
CID 4067270
4-[(4-bromo-2-fluoroanilino)methyl]-3-nitrobenzamide
CID 33473873
4-[(2-fluoro-4,5-dimethoxyanilino)methyl]-3-nitrobenzamide
CID 56803428
3-[(2-fluorophenyl)methylamino]-4-nitrobenzamide
CID 82991671
4-ethyl-3-nitrobenzamide
CID 57169483
propyl 4-[(4-carbamoyl-2-nitrophenyl)methylamino]benzoate
CID 33473943
4-[[[(1R)-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]amino]methyl]-3-nitrobenzamide
CID 97330814
chlorobenzene;4-ethyl-3-nitrobenzamide
CID 174709581
4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide
CID 26913557
N-(2-carbamoylphenyl)-4-methyl-3,5-dinitrobenzamide
CID 19174875
methyl (2S)-2-[(4-carbamoyl-2-nitrophenyl)methylamino]-3-phenylpropanoate
CID 70115581

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[[2-(phenylcarbamoyl)anilino]methyl]benzamide?
The IUPAC name of 3-nitro-4-[[2-(phenylcarbamoyl)anilino]methyl]benzamide (CID 99165222) is 3-nitro-4-[[2-(phenylcarbamoyl)anilino]methyl]benzamide.
What is the SMILES notation for 3-nitro-4-[[2-(phenylcarbamoyl)anilino]methyl]benzamide?
The canonical SMILES for 3-nitro-4-[[2-(phenylcarbamoyl)anilino]methyl]benzamide is NC(=O)c1ccc(CNc2ccccc2C(=O)Nc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[[2-(phenylcarbamoyl)anilino]methyl]benzamide?
The InChIKey is QZUTVAGZGUQDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4/c22-20(26)14-10-11-15(19(12-14)25(28)29)13-23-18-9-5-4-8-17(18)21(27)24-16-6-2-1-3-7-16/h1-12,23H,13H2,(H2,22,26)(H,24,27).
What are the key properties of 3-nitro-4-[[2-(phenylcarbamoyl)anilino]methyl]benzamide?
3-nitro-4-[[2-(phenylcarbamoyl)anilino]methyl]benzamide has a molecular weight of 390.40 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[[2-(phenylcarbamoyl)anilino]methyl]benzamide is sourced from PubChem (CID 99165222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).