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

C15H19N3O5 — CID 108512934

IUPAC2-(azepan-1-yl)-N-(2-methoxy-4-nitrophenyl)-2-oxoacetamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)N1CCCCCC1
InChIInChI=1S/C15H19N3O5/c1-23-13-10-11(18(21)22)6-7-12(13)16-14(19)15(20)17-8-4-2-3-5-9-17/h6-7,10H,2-5,8-9H2,1H3,(H,16,19)
InChIKeyNDXIMEDNEQIUFT-UHFFFAOYSA-N
MW321.33 g/mol
LogP1.94
Rot. Bonds3

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

2-(azepan-1-yl)-N-(2-methoxy-4-nitrophenyl)-2-oxoacetamide (PubChem CID 108512934) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-(2-methoxy-4-nitrophenyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-(2-methoxy-4-nitrophenyl)-2-oxoacetamide
PubChem CID108512934
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name2-(azepan-1-yl)-N-(2-methoxy-4-nitrophenyl)-2-oxoacetamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)N1CCCCCC1
InChIInChI=1S/C15H19N3O5/c1-23-13-10-11(18(21)22)6-7-12(13)16-14(19)15(20)17-8-4-2-3-5-9-17/h6-7,10H,2-5,8-9H2,1H3,(H,16,19)
InChIKeyNDXIMEDNEQIUFT-UHFFFAOYSA-N
XLogP1.94
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide
CID 19653667
N-(2-methoxy-4-nitrophenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoacetamide
CID 108513047
(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enamide
CID 108852641
2-(3,4-dihydro-2H-quinolin-1-yl)-N-(2-methoxy-4-nitrophenyl)-2-oxoacetamide
CID 108505574
1-(2-methoxy-4-nitrophenyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
CID 2957594
N-(2-methoxy-5-nitrophenyl)pyrrolidine-1-carboxamide
CID 47191407
(2-methoxy-4-nitrophenyl)-piperidin-1-ylmethanone
CID 68540547
N-(2-methoxy-5-nitrophenyl)-2-oxo-2-(4-phenylpiperazin-1-yl)acetamide
CID 108532358
2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)-2-oxoacetamide
CID 108522934
N-(2-methoxy-5-nitrophenyl)-3-[(2-oxo-2-piperidin-1-ylacetyl)hydrazinylidene]butanamide
CID 3758637
N-(2-methoxyphenyl)-2-oxo-2-pyrrolidin-1-ylacetamide
CID 550974
methyl 3-(azepan-1-yl)-4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
CID 45136765

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-(2-methoxy-4-nitrophenyl)-2-oxoacetamide?
The IUPAC name of 2-(azepan-1-yl)-N-(2-methoxy-4-nitrophenyl)-2-oxoacetamide (CID 108512934) is 2-(azepan-1-yl)-N-(2-methoxy-4-nitrophenyl)-2-oxoacetamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-(2-methoxy-4-nitrophenyl)-2-oxoacetamide?
The canonical SMILES for 2-(azepan-1-yl)-N-(2-methoxy-4-nitrophenyl)-2-oxoacetamide is COc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-N-(2-methoxy-4-nitrophenyl)-2-oxoacetamide?
The InChIKey is NDXIMEDNEQIUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5/c1-23-13-10-11(18(21)22)6-7-12(13)16-14(19)15(20)17-8-4-2-3-5-9-17/h6-7,10H,2-5,8-9H2,1H3,(H,16,19).
What are the key properties of 2-(azepan-1-yl)-N-(2-methoxy-4-nitrophenyl)-2-oxoacetamide?
2-(azepan-1-yl)-N-(2-methoxy-4-nitrophenyl)-2-oxoacetamide has a molecular weight of 321.33 g/mol, XLogP of 1.94, 3 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-(2-methoxy-4-nitrophenyl)-2-oxoacetamide is sourced from PubChem (CID 108512934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).