2-(azocan-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide

C16H23N3O4 — CID 51170949

IUPAC2-(azocan-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCOc1ccc(NC(=O)CN2CCCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O4/c1-23-13-7-8-14(15(11-13)19(21)22)17-16(20)12-18-9-5-3-2-4-6-10-18/h7-8,11H,2-6,9-10,12H2,1H3,(H,17,20)
InChIKeyLRRQOHXWEFCIOC-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.81
Rot. Bonds5

About 2-(azocan-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide

2-(azocan-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide (PubChem CID 51170949) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-(azocan-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(azocan-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
PubChem CID51170949
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name2-(azocan-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCOc1ccc(NC(=O)CN2CCCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O4/c1-23-13-7-8-14(15(11-13)19(21)22)17-16(20)12-18-9-5-3-2-4-6-10-18/h7-8,11H,2-6,9-10,12H2,1H3,(H,17,20)
InChIKeyLRRQOHXWEFCIOC-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

2-(4-benzylpiperazin-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 2978109
ethyl (3R)-1-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8533050
N-(4-methoxy-2-nitrophenyl)-2-(3-methylpiperazin-1-yl)acetamide
CID 82017375
2-(2-ethylpiperidin-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 46800759
N-(4-methoxy-2-nitrophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 4818554
2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 55840918
2-(azepan-1-yl)-N-(4-methoxy-2-nitrophenyl)propanamide
CID 46630887
N-(2,5-dimethoxyphenyl)-2-pyrrolidin-1-ylacetamide
CID 8901780
2-[cyclohexyl(methyl)amino]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 4879335
N-(4-methoxy-2-nitrophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522119
N-(4-methoxy-2-nitrophenyl)-2-nitrosoacetamide
CID 90848222
4-methoxy-2-nitro-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 60666961

Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide?
The IUPAC name of 2-(azocan-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide (CID 51170949) is 2-(azocan-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-(azocan-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide?
The canonical SMILES for 2-(azocan-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide is COc1ccc(NC(=O)CN2CCCCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(azocan-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide?
The InChIKey is LRRQOHXWEFCIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-23-13-7-8-14(15(11-13)19(21)22)17-16(20)12-18-9-5-3-2-4-6-10-18/h7-8,11H,2-6,9-10,12H2,1H3,(H,17,20).
What are the key properties of 2-(azocan-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide?
2-(azocan-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide 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-(azocan-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide is sourced from PubChem (CID 51170949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).