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

C14H19N3O3 — CID 972890

IUPAC2-(azepan-1-yl)-N-(3-nitrophenyl)acetamide
SMILESO=C(CN1CCCCCC1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O3/c18-14(11-16-8-3-1-2-4-9-16)15-12-6-5-7-13(10-12)17(19)20/h5-7,10H,1-4,8-9,11H2,(H,15,18)
InChIKeyBNJHNALRJNWBAY-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.41
Rot. Bonds4

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

2-(azepan-1-yl)-N-(3-nitrophenyl)acetamide (PubChem CID 972890) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-(3-nitrophenyl)acetamide
PubChem CID972890
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name2-(azepan-1-yl)-N-(3-nitrophenyl)acetamide
SMILESO=C(CN1CCCCCC1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O3/c18-14(11-16-8-3-1-2-4-9-16)15-12-6-5-7-13(10-12)17(19)20/h5-7,10H,1-4,8-9,11H2,(H,15,18)
InChIKeyBNJHNALRJNWBAY-UHFFFAOYSA-N
XLogP2.41
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.41
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

3-Nitroacetanilide
CID 31206
1,4-dimethyl-8-nitro-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
CID 4110035
N-(4-nitrophenyl)-2-(1-pyrrolidinyl)acetamide
CID 2959226
N-Methyl-N-(3-nitrophenyl)acetamide
CID 676602
2-morpholin-4-yl-N-(3-nitrophenyl)acetamide
CID 687269
2-(azepan-1-yl)-N-(2-chloro-5-nitrophenyl)acetamide
CID 2091880
2-(azepan-1-yl)-N-(4-methyl-3-nitrophenyl)acetamide
CID 2461963
(2E)-2-(azepan-2-ylidene)-N-(4-fluorophenyl)-2-nitroacetamide
CID 6111995
2-(3-nitroanilino)-N-(3-phenylpropyl)acetamide
CID 9327204
N-(cyclohexylcarbamoyl)-2-(3-nitroanilino)acetamide
CID 9464483
N-[4-(dimethylamino)-2-nitrophenyl]acetamide
CID 4396139
4-methyl-8-nitro-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
CID 3114918

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-(azepan-1-yl)-N-(3-nitrophenyl)acetamide (CID 972890) is 2-(azepan-1-yl)-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-(azepan-1-yl)-N-(3-nitrophenyl)acetamide is O=C(CN1CCCCCC1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(azepan-1-yl)-N-(3-nitrophenyl)acetamide?
The InChIKey is BNJHNALRJNWBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c18-14(11-16-8-3-1-2-4-9-16)15-12-6-5-7-13(10-12)17(19)20/h5-7,10H,1-4,8-9,11H2,(H,15,18).
What are the key properties of 2-(azepan-1-yl)-N-(3-nitrophenyl)acetamide?
2-(azepan-1-yl)-N-(3-nitrophenyl)acetamide has a molecular weight of 277.32 g/mol, XLogP of 2.41, 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-nitrophenyl)acetamide is sourced from PubChem (CID 972890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).