2-(1-benzylazepan-1-ium-1-yl)-N-(2-methylnaphthalen-1-yl)acetamide

C26H31N2O+ — CID 155615075

IUPAC2-(1-benzylazepan-1-ium-1-yl)-N-(2-methylnaphthalen-1-yl)acetamide
SMILESCc1ccc2ccccc2c1NC(=O)C[N+]1(Cc2ccccc2)CCCCCC1
InChIInChI=1S/C26H30N2O/c1-21-15-16-23-13-7-8-14-24(23)26(21)27-25(29)20-28(17-9-2-3-10-18-28)19-22-11-5-4-6-12-22/h4-8,11-16H,2-3,9-10,17-20H2,1H3/p+1
InChIKeyUGBMHKSRIDMLJQ-UHFFFAOYSA-O
MW387.55 g/mol
LogP5.68
Rot. Bonds5

About 2-(1-benzylazepan-1-ium-1-yl)-N-(2-methylnaphthalen-1-yl)acetamide

2-(1-benzylazepan-1-ium-1-yl)-N-(2-methylnaphthalen-1-yl)acetamide (PubChem CID 155615075) has the molecular formula C26H31N2O+ and a molecular weight of 387.55 g/mol. Its IUPAC name is 2-(1-benzylazepan-1-ium-1-yl)-N-(2-methylnaphthalen-1-yl)acetamide.

Molecular Properties

Compound Name2-(1-benzylazepan-1-ium-1-yl)-N-(2-methylnaphthalen-1-yl)acetamide
PubChem CID155615075
Molecular FormulaC26H31N2O+
Molecular Weight387.55 g/mol
Exact Mass387.24
IUPAC Name2-(1-benzylazepan-1-ium-1-yl)-N-(2-methylnaphthalen-1-yl)acetamide
SMILESCc1ccc2ccccc2c1NC(=O)C[N+]1(Cc2ccccc2)CCCCCC1
InChIInChI=1S/C26H30N2O/c1-21-15-16-23-13-7-8-14-24(23)26(21)27-25(29)20-28(17-9-2-3-10-18-28)19-22-11-5-4-6-12-22/h4-8,11-16H,2-3,9-10,17-20H2,1H3/p+1
InChIKeyUGBMHKSRIDMLJQ-UHFFFAOYSA-O
XLogP5.68
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.55
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(1-benzylpyrrolidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 155614995
2-(1-benzylazepan-1-ium-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 155615086
methyl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate bromide
CID 155098868
2-(1-benzylazepan-1-ium-1-yl)-N-(2-cyano-6-methylphenyl)acetamide
CID 168813709
2-(1-benzylazepan-1-ium-1-yl)-N-(2-methylphenyl)acetamide bromide
CID 159015876
2-(1-benzyl-3-phenylazepan-1-ium-1-yl)-N-(2,6-dimethylphenyl)acetamide
CID 155615730
methyl 3-[[1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-ium-1-yl]methyl]benzoate
CID 155100287
[1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-yl] propanoate bromide
CID 155100276
1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(2-methylpropyl)piperidin-1-ium-3-carboxamide bromide
CID 157157083
1-(1-benzylpiperidin-1-ium-1-yl)-3-(2,6-dimethylphenyl)propan-2-one;yttrium
CID 159400657
1-(1-benzylazepan-1-ium-1-yl)-3-(2,6-dimethylphenyl)propan-2-one bromide
CID 159037785
N-benzyl-2-[1-[2-[[4-methyl-2-[N'-[3-(methylamino)propyl]carbamimidoyl]thiophen-3-yl]amino]-2-oxoethyl]azepan-1-ium-1-yl]acetamide
CID 177002121

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylazepan-1-ium-1-yl)-N-(2-methylnaphthalen-1-yl)acetamide?
The IUPAC name of 2-(1-benzylazepan-1-ium-1-yl)-N-(2-methylnaphthalen-1-yl)acetamide (CID 155615075) is 2-(1-benzylazepan-1-ium-1-yl)-N-(2-methylnaphthalen-1-yl)acetamide.
What is the SMILES notation for 2-(1-benzylazepan-1-ium-1-yl)-N-(2-methylnaphthalen-1-yl)acetamide?
The canonical SMILES for 2-(1-benzylazepan-1-ium-1-yl)-N-(2-methylnaphthalen-1-yl)acetamide is Cc1ccc2ccccc2c1NC(=O)C[N+]1(Cc2ccccc2)CCCCCC1.
What is the InChIKey of 2-(1-benzylazepan-1-ium-1-yl)-N-(2-methylnaphthalen-1-yl)acetamide?
The InChIKey is UGBMHKSRIDMLJQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H30N2O/c1-21-15-16-23-13-7-8-14-24(23)26(21)27-25(29)20-28(17-9-2-3-10-18-28)19-22-11-5-4-6-12-22/h4-8,11-16H,2-3,9-10,17-20H2,1H3/p+1.
What are the key properties of 2-(1-benzylazepan-1-ium-1-yl)-N-(2-methylnaphthalen-1-yl)acetamide?
2-(1-benzylazepan-1-ium-1-yl)-N-(2-methylnaphthalen-1-yl)acetamide has a molecular weight of 387.55 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylazepan-1-ium-1-yl)-N-(2-methylnaphthalen-1-yl)acetamide is sourced from PubChem (CID 155615075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).