2-(azepan-1-ium-1-yl)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide

C16H24N3O4+ — CID 8896042

IUPAC2-(azepan-1-ium-1-yl)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
SMILESCOc1cc(NC(=O)C[NH+]2CCCCCC2)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O4/c1-12-9-14(19(21)22)15(23-2)10-13(12)17-16(20)11-18-7-5-3-4-6-8-18/h9-10H,3-8,11H2,1-2H3,(H,17,20)/p+1
InChIKeyLZIJGNNVSIEAAR-UHFFFAOYSA-O
MW322.38 g/mol
LogP1.31
Rot. Bonds5

About 2-(azepan-1-ium-1-yl)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide

2-(azepan-1-ium-1-yl)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide (PubChem CID 8896042) has the molecular formula C16H24N3O4+ and a molecular weight of 322.38 g/mol. Its IUPAC name is 2-(azepan-1-ium-1-yl)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(azepan-1-ium-1-yl)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
PubChem CID8896042
Molecular FormulaC16H24N3O4+
Molecular Weight322.38 g/mol
Exact Mass322.18
IUPAC Name2-(azepan-1-ium-1-yl)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
SMILESCOc1cc(NC(=O)C[NH+]2CCCCCC2)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O4/c1-12-9-14(19(21)22)15(23-2)10-13(12)17-16(20)11-18-7-5-3-4-6-8-18/h9-10H,3-8,11H2,1-2H3,(H,17,20)/p+1
InChIKeyLZIJGNNVSIEAAR-UHFFFAOYSA-O
XLogP1.31
TPSA85.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 51.31
H-Bond Donors ≤ 52
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-(5-methoxy-2-methyl-4-nitrophenyl)-2-morpholin-4-ium-4-ylacetamide
CID 8903926
ethyl 1-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931511
2-(azepan-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 8025227
N-(2-cyano-4,5-dimethoxyphenyl)-2-piperidin-1-ium-1-ylacetamide
CID 6987599
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 8973030
2-(2,4-dioxo-1,3-diazaspiro[4.7]dodecan-3-yl)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
CID 3970477
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-phenoxyacetamide
CID 7818239
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
CID 8865828
N-[2,5-dimethoxy-4-[(2-piperidin-1-ium-1-ylacetyl)amino]phenyl]-2,2-dimethylpropanamide
CID 7141209
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-ethoxyacetate
CID 4874977
[2-(tert-butylamino)-2-oxoethyl]-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 8756805
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 3628825

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ium-1-yl)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide?
The IUPAC name of 2-(azepan-1-ium-1-yl)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide (CID 8896042) is 2-(azepan-1-ium-1-yl)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-(azepan-1-ium-1-yl)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide?
The canonical SMILES for 2-(azepan-1-ium-1-yl)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide is COc1cc(NC(=O)C[NH+]2CCCCCC2)c(C)cc1[N+](=O)[O-].
What is the InChIKey of 2-(azepan-1-ium-1-yl)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide?
The InChIKey is LZIJGNNVSIEAAR-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H23N3O4/c1-12-9-14(19(21)22)15(23-2)10-13(12)17-16(20)11-18-7-5-3-4-6-8-18/h9-10H,3-8,11H2,1-2H3,(H,17,20)/p+1.
What are the key properties of 2-(azepan-1-ium-1-yl)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide?
2-(azepan-1-ium-1-yl)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide has a molecular weight of 322.38 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ium-1-yl)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide is sourced from PubChem (CID 8896042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).