2-(azepan-1-yl)-N-(4-methoxy-2-nitrophenyl)propanamide

C16H23N3O4 — CID 46630887

IUPAC2-(azepan-1-yl)-N-(4-methoxy-2-nitrophenyl)propanamide
SMILESCOc1ccc(NC(=O)C(C)N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O4/c1-12(18-9-5-3-4-6-10-18)16(20)17-14-8-7-13(23-2)11-15(14)19(21)22/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,17,20)
InChIKeyKDBXXEHKFZIIBR-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.81
Rot. Bonds5

About 2-(azepan-1-yl)-N-(4-methoxy-2-nitrophenyl)propanamide

2-(azepan-1-yl)-N-(4-methoxy-2-nitrophenyl)propanamide (PubChem CID 46630887) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-(4-methoxy-2-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-(4-methoxy-2-nitrophenyl)propanamide
PubChem CID46630887
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name2-(azepan-1-yl)-N-(4-methoxy-2-nitrophenyl)propanamide
SMILESCOc1ccc(NC(=O)C(C)N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O4/c1-12(18-9-5-3-4-6-10-18)16(20)17-14-8-7-13(23-2)11-15(14)19(21)22/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,17,20)
InChIKeyKDBXXEHKFZIIBR-UHFFFAOYSA-N
XLogP2.81
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2S)-N-(4-methoxy-2-nitrophenyl)-2-morpholin-4-ylpropanamide
CID 9275818
2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
CID 87019587
(2R)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methoxy-2-nitrophenyl)propanamide
CID 40741134
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
CID 120771478
N-(4-methoxy-2-nitrophenyl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propanamide
CID 46631289
N-(4-methoxy-2-nitrophenyl)-2-(methylamino)propanamide
CID 60676291
2-(azocan-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 51170949
N-(4-methoxy-2-nitrophenyl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanamide
CID 42948093
1-[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19504490
4-(4-methoxy-2-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496515
(2R)-2-[(2S)-2-(4-chlorophenyl)morpholin-4-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
CID 100842888
1-acetyl-N-(4-methoxy-2-nitrophenyl)piperidine-4-carboxamide
CID 108804459

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-(4-methoxy-2-nitrophenyl)propanamide?
The IUPAC name of 2-(azepan-1-yl)-N-(4-methoxy-2-nitrophenyl)propanamide (CID 46630887) is 2-(azepan-1-yl)-N-(4-methoxy-2-nitrophenyl)propanamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-(4-methoxy-2-nitrophenyl)propanamide?
The canonical SMILES for 2-(azepan-1-yl)-N-(4-methoxy-2-nitrophenyl)propanamide is COc1ccc(NC(=O)C(C)N2CCCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(azepan-1-yl)-N-(4-methoxy-2-nitrophenyl)propanamide?
The InChIKey is KDBXXEHKFZIIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-12(18-9-5-3-4-6-10-18)16(20)17-14-8-7-13(23-2)11-15(14)19(21)22/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,17,20).
What are the key properties of 2-(azepan-1-yl)-N-(4-methoxy-2-nitrophenyl)propanamide?
2-(azepan-1-yl)-N-(4-methoxy-2-nitrophenyl)propanamide has a molecular weight of 321.38 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-(4-methoxy-2-nitrophenyl)propanamide is sourced from PubChem (CID 46630887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).