3-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]azepan-2-one

C17H25N3O3 — CID 23385775

IUPAC3-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]azepan-2-one
SMILESCC(C)CN(Cc1ccc([N+](=O)[O-])cc1)C1CCCCNC1=O
InChIInChI=1S/C17H25N3O3/c1-13(2)11-19(16-5-3-4-10-18-17(16)21)12-14-6-8-15(9-7-14)20(22)23/h6-9,13,16H,3-5,10-12H2,1-2H3,(H,18,21)
InChIKeyFPGLKPXVLLPCPM-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.72
Rot. Bonds6

About 3-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]azepan-2-one

3-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]azepan-2-one (PubChem CID 23385775) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is 3-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]azepan-2-one.

Molecular Properties

Compound Name3-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]azepan-2-one
PubChem CID23385775
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Name3-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]azepan-2-one
SMILESCC(C)CN(Cc1ccc([N+](=O)[O-])cc1)C1CCCCNC1=O
InChIInChI=1S/C17H25N3O3/c1-13(2)11-19(16-5-3-4-10-18-17(16)21)12-14-6-8-15(9-7-14)20(22)23/h6-9,13,16H,3-5,10-12H2,1-2H3,(H,18,21)
InChIKeyFPGLKPXVLLPCPM-UHFFFAOYSA-N
XLogP2.72
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.72
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-methyl-N-[(4-nitrophenyl)methyl]-1-piperidin-2-ylmethanamine
CID 106622922
4-N-(2-methylbutyl)-4-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine
CID 23732317
N-methyl-N-[(4-nitrophenyl)methyl]cyclohexanamine
CID 757291
N-benzyl-2-methyl-N-(2-oxoazepan-3-yl)propanamide
CID 42700000
2,2-dimethyl-N-[(4-methylphenyl)methyl]-N-(2-oxoazepan-3-yl)propanamide
CID 5150826
N-(4-methylphenyl)-4-nitro-N-(2-oxopiperidin-3-yl)benzamide
CID 56951332
4-[[4-[2-methylbutyl-[(4-nitrophenyl)methyl]amino]cyclohexyl]methyl]cyclohexan-1-amine
CID 23993708
2-[cyclobutyl-[(4-nitrophenyl)methyl]amino]ethanol
CID 102676847
3-[(2-methoxy-5-nitrophenyl)methyl]piperidin-2-one
CID 104679100
N-[(2,5-dimethoxyphenyl)methyl]-N-[(4-nitrophenyl)methyl]cyclopropanamine
CID 43065807
3-(dibenzylamino)pyrrolidin-2-one
CID 85390185
2-chloro-N-[(3-nitrophenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 150760578

Frequently Asked Questions

What is the IUPAC name of 3-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]azepan-2-one?
The IUPAC name of 3-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]azepan-2-one (CID 23385775) is 3-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]azepan-2-one.
What is the SMILES notation for 3-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]azepan-2-one?
The canonical SMILES for 3-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]azepan-2-one is CC(C)CN(Cc1ccc([N+](=O)[O-])cc1)C1CCCCNC1=O.
What is the InChIKey of 3-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]azepan-2-one?
The InChIKey is FPGLKPXVLLPCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-13(2)11-19(16-5-3-4-10-18-17(16)21)12-14-6-8-15(9-7-14)20(22)23/h6-9,13,16H,3-5,10-12H2,1-2H3,(H,18,21).
What are the key properties of 3-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]azepan-2-one?
3-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]azepan-2-one has a molecular weight of 319.40 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]azepan-2-one is sourced from PubChem (CID 23385775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).