4-methyl-2-nitro-N-(2-oxoazepan-3-yl)-3-phenylmethoxybenzamide

C21H23N3O5 — CID 564127

IUPAC4-methyl-2-nitro-N-(2-oxoazepan-3-yl)-3-phenylmethoxybenzamide
SMILESCc1ccc(C(=O)NC2CCCCNC2=O)c([N+](=O)[O-])c1OCc1ccccc1
InChIInChI=1S/C21H23N3O5/c1-14-10-11-16(20(25)23-17-9-5-6-12-22-21(17)26)18(24(27)28)19(14)29-13-15-7-3-2-4-8-15/h2-4,7-8,10-11,17H,5-6,9,12-13H2,1H3,(H,22,26)(H,23,25)
InChIKeyIHUSOKHNFFGBRH-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.88
Rot. Bonds6

About 4-methyl-2-nitro-N-(2-oxoazepan-3-yl)-3-phenylmethoxybenzamide

4-methyl-2-nitro-N-(2-oxoazepan-3-yl)-3-phenylmethoxybenzamide (PubChem CID 564127) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 4-methyl-2-nitro-N-(2-oxoazepan-3-yl)-3-phenylmethoxybenzamide.

Molecular Properties

Compound Name4-methyl-2-nitro-N-(2-oxoazepan-3-yl)-3-phenylmethoxybenzamide
PubChem CID564127
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name4-methyl-2-nitro-N-(2-oxoazepan-3-yl)-3-phenylmethoxybenzamide
SMILESCc1ccc(C(=O)NC2CCCCNC2=O)c([N+](=O)[O-])c1OCc1ccccc1
InChIInChI=1S/C21H23N3O5/c1-14-10-11-16(20(25)23-17-9-5-6-12-22-21(17)26)18(24(27)28)19(14)29-13-15-7-3-2-4-8-15/h2-4,7-8,10-11,17H,5-6,9,12-13H2,1H3,(H,22,26)(H,23,25)
InChIKeyIHUSOKHNFFGBRH-UHFFFAOYSA-N
XLogP2.88
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.88
H-Bond Donors ≤ 52
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

3-amino-2-nitro-N-(2-oxopiperidin-3-yl)benzamide
CID 115548625
2-[[(3S)-2-oxoazepan-3-yl]carbamoyl]benzoic acid
CID 6930768
1-N-[(3S)-2-oxopiperidin-3-yl]-2-N-[(3R)-2-oxopiperidin-3-yl]benzene-1,2-dicarboxamide
CID 26791100
3-methyl-N-[(3R)-2-oxoazepan-3-yl]-5-(phenoxymethyl)furan-2-carboxamide
CID 95120272
N-[(3R)-2-oxoazepan-3-yl]-3-phenylpropanamide
CID 92861083
N-cyclopentyl-3-methyl-2-nitrobenzamide
CID 890353
2,3-dihydroxy-N-(2-oxopiperidin-3-yl)benzamide
CID 114344266
2-methyl-N-[(3S)-2-oxoazepan-3-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 6930830
2-chloro-N-(2-oxopiperidin-3-yl)benzamide
CID 47478270
2-[benzyl(methyl)amino]-N-[(3R)-2-oxoazepan-3-yl]acetamide
CID 94162151
1-benzyl-3-(4-methoxyphenyl)-N-(2-oxoazepan-3-yl)pyrazole-4-carboxamide
CID 55933489
(2-oxoazepan-3-yl)carbamic acid
CID 18612606

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-nitro-N-(2-oxoazepan-3-yl)-3-phenylmethoxybenzamide?
The IUPAC name of 4-methyl-2-nitro-N-(2-oxoazepan-3-yl)-3-phenylmethoxybenzamide (CID 564127) is 4-methyl-2-nitro-N-(2-oxoazepan-3-yl)-3-phenylmethoxybenzamide.
What is the SMILES notation for 4-methyl-2-nitro-N-(2-oxoazepan-3-yl)-3-phenylmethoxybenzamide?
The canonical SMILES for 4-methyl-2-nitro-N-(2-oxoazepan-3-yl)-3-phenylmethoxybenzamide is Cc1ccc(C(=O)NC2CCCCNC2=O)c([N+](=O)[O-])c1OCc1ccccc1.
What is the InChIKey of 4-methyl-2-nitro-N-(2-oxoazepan-3-yl)-3-phenylmethoxybenzamide?
The InChIKey is IHUSOKHNFFGBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-14-10-11-16(20(25)23-17-9-5-6-12-22-21(17)26)18(24(27)28)19(14)29-13-15-7-3-2-4-8-15/h2-4,7-8,10-11,17H,5-6,9,12-13H2,1H3,(H,22,26)(H,23,25).
What are the key properties of 4-methyl-2-nitro-N-(2-oxoazepan-3-yl)-3-phenylmethoxybenzamide?
4-methyl-2-nitro-N-(2-oxoazepan-3-yl)-3-phenylmethoxybenzamide has a molecular weight of 397.43 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-nitro-N-(2-oxoazepan-3-yl)-3-phenylmethoxybenzamide is sourced from PubChem (CID 564127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).