N-[1-[(4-chlorophenyl)methyl]-2-oxoazepan-3-yl]-3-nitrobenzamide

C20H20ClN3O4 — CID 53488341

IUPACN-[1-[(4-chlorophenyl)methyl]-2-oxoazepan-3-yl]-3-nitrobenzamide
SMILESO=C(NC1CCCCN(Cc2ccc(Cl)cc2)C1=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H20ClN3O4/c21-16-9-7-14(8-10-16)13-23-11-2-1-6-18(20(23)26)22-19(25)15-4-3-5-17(12-15)24(27)28/h3-5,7-10,12,18H,1-2,6,11,13H2,(H,22,25)
InChIKeyJEKUORWLHYEPIY-UHFFFAOYSA-N
MW401.85 g/mol
LogP3.56
Rot. Bonds5

About N-[1-[(4-chlorophenyl)methyl]-2-oxoazepan-3-yl]-3-nitrobenzamide

N-[1-[(4-chlorophenyl)methyl]-2-oxoazepan-3-yl]-3-nitrobenzamide (PubChem CID 53488341) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]-2-oxoazepan-3-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]-2-oxoazepan-3-yl]-3-nitrobenzamide
PubChem CID53488341
Molecular FormulaC20H20ClN3O4
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC NameN-[1-[(4-chlorophenyl)methyl]-2-oxoazepan-3-yl]-3-nitrobenzamide
SMILESO=C(NC1CCCCN(Cc2ccc(Cl)cc2)C1=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H20ClN3O4/c21-16-9-7-14(8-10-16)13-23-11-2-1-6-18(20(23)26)22-19(25)15-4-3-5-17(12-15)24(27)28/h3-5,7-10,12,18H,1-2,6,11,13H2,(H,22,25)
InChIKeyJEKUORWLHYEPIY-UHFFFAOYSA-N
XLogP3.56
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.56
H-Bond Donors ≤ 51
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-[1-[(4-chlorophenyl)methyl]-2-oxoazepan-3-yl]-3,4-difluorobenzamide
CID 53488317
N-(1-methyl-2-oxoazepan-3-yl)-3-nitrobenzamide
CID 53384979
N-[(3S)-1-[(3-carbamimidoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-3-nitrobenzamide;2,2,2-trifluoroacetic acid
CID 18392249
N,N'-bis[1-[(4-nitrophenyl)methyl]-2-oxopiperidin-3-yl]hexanediamide
CID 11786804
N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-4-nitrobenzamide
CID 18392394
N-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-nitrobenzamide
CID 51939030
3-nitro-N'-[2-(2-oxoazepan-1-yl)acetyl]benzohydrazide
CID 9218965
2-[(3-nitrobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 64813950
4-butoxy-N-[1-[(4-methylphenyl)methyl]-2-oxoazepan-3-yl]benzamide
CID 56835672
(2R)-2-(5-chloro-2-oxo-1-pyridinyl)-N-cyclohexyl-3-(3-nitrophenyl)-3-oxopropanamide
CID 7279155
3-nitro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 94099347
N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-nitrobenzamide
CID 1313581

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]-2-oxoazepan-3-yl]-3-nitrobenzamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]-2-oxoazepan-3-yl]-3-nitrobenzamide (CID 53488341) is N-[1-[(4-chlorophenyl)methyl]-2-oxoazepan-3-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]-2-oxoazepan-3-yl]-3-nitrobenzamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]-2-oxoazepan-3-yl]-3-nitrobenzamide is O=C(NC1CCCCN(Cc2ccc(Cl)cc2)C1=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]-2-oxoazepan-3-yl]-3-nitrobenzamide?
The InChIKey is JEKUORWLHYEPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c21-16-9-7-14(8-10-16)13-23-11-2-1-6-18(20(23)26)22-19(25)15-4-3-5-17(12-15)24(27)28/h3-5,7-10,12,18H,1-2,6,11,13H2,(H,22,25).
What are the key properties of N-[1-[(4-chlorophenyl)methyl]-2-oxoazepan-3-yl]-3-nitrobenzamide?
N-[1-[(4-chlorophenyl)methyl]-2-oxoazepan-3-yl]-3-nitrobenzamide has a molecular weight of 401.85 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]-2-oxoazepan-3-yl]-3-nitrobenzamide is sourced from PubChem (CID 53488341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).