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

C15H22N3O4+ — CID 8025227

IUPAC2-(azepan-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)C[NH+]1CCCCCC1
InChIInChI=1S/C15H21N3O4/c1-22-14-10-12(18(20)21)6-7-13(14)16-15(19)11-17-8-4-2-3-5-9-17/h6-7,10H,2-5,8-9,11H2,1H3,(H,16,19)/p+1
InChIKeyXAYZQEKYDTZFPZ-UHFFFAOYSA-O
MW308.36 g/mol
LogP1.00
Rot. Bonds5

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

2-(azepan-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide (PubChem CID 8025227) has the molecular formula C15H22N3O4+ and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-(azepan-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(azepan-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
PubChem CID8025227
Molecular FormulaC15H22N3O4+
Molecular Weight308.36 g/mol
Exact Mass308.16
IUPAC Name2-(azepan-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)C[NH+]1CCCCCC1
InChIInChI=1S/C15H21N3O4/c1-22-14-10-12(18(20)21)6-7-13(14)16-15(19)11-17-8-4-2-3-5-9-17/h6-7,10H,2-5,8-9,11H2,1H3,(H,16,19)/p+1
InChIKeyXAYZQEKYDTZFPZ-UHFFFAOYSA-O
XLogP1.00
TPSA85.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.00
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-(2-methoxy-4-nitrophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8687689
2-(4-benzylpiperidin-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 8904596
2-(azocan-1-ium-1-yl)-N-(2,4-dimethoxyphenyl)acetamide
CID 2655327
2-(azepan-1-ium-1-yl)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
CID 8896042
2-(ethylamino)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 60641116
methyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
CID 54781631
2-[1-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]cyclohexyl]acetic acid
CID 4080153
N-(2-methoxy-4-nitrophenyl)-3-(propan-2-ylamino)propanamide
CID 60716313
3-cyclohexyl-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]propanamide
CID 54781777
N-(2-cyano-4,5-dimethoxyphenyl)-2-piperidin-1-ium-1-ylacetamide
CID 6987599
N-(2-methoxy-4-nitrophenyl)-2-(2-methoxyphenoxy)acetamide
CID 7720081
3-ethoxy-N-(2-methoxy-4-nitrophenyl)propanamide
CID 2975776

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide?
The IUPAC name of 2-(azepan-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide (CID 8025227) is 2-(azepan-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-(azepan-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide?
The canonical SMILES for 2-(azepan-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide is COc1cc([N+](=O)[O-])ccc1NC(=O)C[NH+]1CCCCCC1.
What is the InChIKey of 2-(azepan-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide?
The InChIKey is XAYZQEKYDTZFPZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21N3O4/c1-22-14-10-12(18(20)21)6-7-13(14)16-15(19)11-17-8-4-2-3-5-9-17/h6-7,10H,2-5,8-9,11H2,1H3,(H,16,19)/p+1.
What are the key properties of 2-(azepan-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide?
2-(azepan-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide has a molecular weight of 308.36 g/mol, XLogP of 1.00, 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-(2-methoxy-4-nitrophenyl)acetamide is sourced from PubChem (CID 8025227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).