2-(azepan-1-yl)-N-(4-methyl-3-nitrophenyl)acetamide

C15H21N3O3 — CID 2461963

IUPAC2-(azepan-1-yl)-N-(4-methyl-3-nitrophenyl)acetamide
SMILESCc1ccc(NC(=O)CN2CCCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O3/c1-12-6-7-13(10-14(12)18(20)21)16-15(19)11-17-8-4-2-3-5-9-17/h6-7,10H,2-5,8-9,11H2,1H3,(H,16,19)
InChIKeyOGSLZFZPALKCTC-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.72
Rot. Bonds4

About 2-(azepan-1-yl)-N-(4-methyl-3-nitrophenyl)acetamide

2-(azepan-1-yl)-N-(4-methyl-3-nitrophenyl)acetamide (PubChem CID 2461963) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-(4-methyl-3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-(4-methyl-3-nitrophenyl)acetamide
PubChem CID2461963
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name2-(azepan-1-yl)-N-(4-methyl-3-nitrophenyl)acetamide
SMILESCc1ccc(NC(=O)CN2CCCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O3/c1-12-6-7-13(10-14(12)18(20)21)16-15(19)11-17-8-4-2-3-5-9-17/h6-7,10H,2-5,8-9,11H2,1H3,(H,16,19)
InChIKeyOGSLZFZPALKCTC-UHFFFAOYSA-N
XLogP2.72
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
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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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-(4-methyl-3-nitrophenyl)acetamide?
The IUPAC name of 2-(azepan-1-yl)-N-(4-methyl-3-nitrophenyl)acetamide (CID 2461963) is 2-(azepan-1-yl)-N-(4-methyl-3-nitrophenyl)acetamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-(4-methyl-3-nitrophenyl)acetamide?
The canonical SMILES for 2-(azepan-1-yl)-N-(4-methyl-3-nitrophenyl)acetamide is Cc1ccc(NC(=O)CN2CCCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(azepan-1-yl)-N-(4-methyl-3-nitrophenyl)acetamide?
The InChIKey is OGSLZFZPALKCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-12-6-7-13(10-14(12)18(20)21)16-15(19)11-17-8-4-2-3-5-9-17/h6-7,10H,2-5,8-9,11H2,1H3,(H,16,19).
What are the key properties of 2-(azepan-1-yl)-N-(4-methyl-3-nitrophenyl)acetamide?
2-(azepan-1-yl)-N-(4-methyl-3-nitrophenyl)acetamide has a molecular weight of 291.35 g/mol, XLogP of 2.72, 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-(4-methyl-3-nitrophenyl)acetamide is sourced from PubChem (CID 2461963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).