2-(azepan-1-yl)-N-(3-methylphenyl)-5-nitrobenzamide

C20H23N3O3 — CID 2948692

IUPAC2-(azepan-1-yl)-N-(3-methylphenyl)-5-nitrobenzamide
SMILESCc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCCC2)c1
InChIInChI=1S/C20H23N3O3/c1-15-7-6-8-16(13-15)21-20(24)18-14-17(23(25)26)9-10-19(18)22-11-4-2-3-5-12-22/h6-10,13-14H,2-5,11-12H2,1H3,(H,21,24)
InChIKeyVLXSBZOPXMLHDR-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.54
Rot. Bonds4

About 2-(azepan-1-yl)-N-(3-methylphenyl)-5-nitrobenzamide

2-(azepan-1-yl)-N-(3-methylphenyl)-5-nitrobenzamide (PubChem CID 2948692) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-(3-methylphenyl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-(3-methylphenyl)-5-nitrobenzamide
PubChem CID2948692
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name2-(azepan-1-yl)-N-(3-methylphenyl)-5-nitrobenzamide
SMILESCc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCCC2)c1
InChIInChI=1S/C20H23N3O3/c1-15-7-6-8-16(13-15)21-20(24)18-14-17(23(25)26)9-10-19(18)22-11-4-2-3-5-12-22/h6-10,13-14H,2-5,11-12H2,1H3,(H,21,24)
InChIKeyVLXSBZOPXMLHDR-UHFFFAOYSA-N
XLogP4.54
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

N-(3-methylsulfanylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 9068210
N-(4-methyl-3-nitrophenyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 39753269
N-[3-(ethylcarbamoyl)phenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 51150163
N-[3-(tert-butylsulfamoyl)phenyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 43024983
N-naphthalen-2-yl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 9068527
2-methyl-3-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoic acid
CID 28674273
methyl 2-chloro-5-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoate
CID 34267022
N-(2-bromophenyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 26913690
5-nitro-2-piperidin-1-yl-N-[3-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 39190264
N-(3-chloro-4-piperidin-1-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 22781776
N-(3-chloro-4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 9208214
N-(3-ethynylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 31036555

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-(3-methylphenyl)-5-nitrobenzamide?
The IUPAC name of 2-(azepan-1-yl)-N-(3-methylphenyl)-5-nitrobenzamide (CID 2948692) is 2-(azepan-1-yl)-N-(3-methylphenyl)-5-nitrobenzamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-(3-methylphenyl)-5-nitrobenzamide?
The canonical SMILES for 2-(azepan-1-yl)-N-(3-methylphenyl)-5-nitrobenzamide is Cc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCCC2)c1.
What is the InChIKey of 2-(azepan-1-yl)-N-(3-methylphenyl)-5-nitrobenzamide?
The InChIKey is VLXSBZOPXMLHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-15-7-6-8-16(13-15)21-20(24)18-14-17(23(25)26)9-10-19(18)22-11-4-2-3-5-12-22/h6-10,13-14H,2-5,11-12H2,1H3,(H,21,24).
What are the key properties of 2-(azepan-1-yl)-N-(3-methylphenyl)-5-nitrobenzamide?
2-(azepan-1-yl)-N-(3-methylphenyl)-5-nitrobenzamide has a molecular weight of 353.42 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-(3-methylphenyl)-5-nitrobenzamide is sourced from PubChem (CID 2948692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).