2-(1-benzylazepan-1-ium-1-yl)-N-(2-cyano-6-methylphenyl)acetamide

C23H28N3O+ — CID 168813709

IUPAC2-(1-benzylazepan-1-ium-1-yl)-N-(2-cyano-6-methylphenyl)acetamide
SMILESCc1cccc(C#N)c1NC(=O)C[N+]1(Cc2ccccc2)CCCCCC1
InChIInChI=1S/C23H27N3O/c1-19-10-9-13-21(16-24)23(19)25-22(27)18-26(14-7-2-3-8-15-26)17-20-11-5-4-6-12-20/h4-6,9-13H,2-3,7-8,14-15,17-18H2,1H3/p+1
InChIKeyLKIRHTXYDZDTKL-UHFFFAOYSA-O
MW362.50 g/mol
LogP4.40
Rot. Bonds5

About 2-(1-benzylazepan-1-ium-1-yl)-N-(2-cyano-6-methylphenyl)acetamide

2-(1-benzylazepan-1-ium-1-yl)-N-(2-cyano-6-methylphenyl)acetamide (PubChem CID 168813709) has the molecular formula C23H28N3O+ and a molecular weight of 362.50 g/mol. Its IUPAC name is 2-(1-benzylazepan-1-ium-1-yl)-N-(2-cyano-6-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(1-benzylazepan-1-ium-1-yl)-N-(2-cyano-6-methylphenyl)acetamide
PubChem CID168813709
Molecular FormulaC23H28N3O+
Molecular Weight362.50 g/mol
Exact Mass362.22
IUPAC Name2-(1-benzylazepan-1-ium-1-yl)-N-(2-cyano-6-methylphenyl)acetamide
SMILESCc1cccc(C#N)c1NC(=O)C[N+]1(Cc2ccccc2)CCCCCC1
InChIInChI=1S/C23H27N3O/c1-19-10-9-13-21(16-24)23(19)25-22(27)18-26(14-7-2-3-8-15-26)17-20-11-5-4-6-12-20/h4-6,9-13H,2-3,7-8,14-15,17-18H2,1H3/p+1
InChIKeyLKIRHTXYDZDTKL-UHFFFAOYSA-O
XLogP4.40
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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-methylnaphthalen-1-yl)acetamide
CID 155615075
2-(1-benzylazepan-1-ium-1-yl)-N-(2-methylphenyl)acetamide bromide
CID 159015876
2-(1-benzylpyrrolidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 155614995
methyl 3-[[1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-ium-1-yl]methyl]benzoate
CID 155100287
2-(1-benzyl-3-phenylazepan-1-ium-1-yl)-N-(2,6-dimethylphenyl)acetamide
CID 155615730
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
cyclohexyl 1-benzyl-1-[2-(2-methoxycarbonyl-6-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 155615585
2-[1-benzyl-3-(piperidine-1-carbonyl)piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide;2,2,2-trifluoroacetate
CID 159532342

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylazepan-1-ium-1-yl)-N-(2-cyano-6-methylphenyl)acetamide?
The IUPAC name of 2-(1-benzylazepan-1-ium-1-yl)-N-(2-cyano-6-methylphenyl)acetamide (CID 168813709) is 2-(1-benzylazepan-1-ium-1-yl)-N-(2-cyano-6-methylphenyl)acetamide.
What is the SMILES notation for 2-(1-benzylazepan-1-ium-1-yl)-N-(2-cyano-6-methylphenyl)acetamide?
The canonical SMILES for 2-(1-benzylazepan-1-ium-1-yl)-N-(2-cyano-6-methylphenyl)acetamide is Cc1cccc(C#N)c1NC(=O)C[N+]1(Cc2ccccc2)CCCCCC1.
What is the InChIKey of 2-(1-benzylazepan-1-ium-1-yl)-N-(2-cyano-6-methylphenyl)acetamide?
The InChIKey is LKIRHTXYDZDTKL-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27N3O/c1-19-10-9-13-21(16-24)23(19)25-22(27)18-26(14-7-2-3-8-15-26)17-20-11-5-4-6-12-20/h4-6,9-13H,2-3,7-8,14-15,17-18H2,1H3/p+1.
What are the key properties of 2-(1-benzylazepan-1-ium-1-yl)-N-(2-cyano-6-methylphenyl)acetamide?
2-(1-benzylazepan-1-ium-1-yl)-N-(2-cyano-6-methylphenyl)acetamide has a molecular weight of 362.50 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylazepan-1-ium-1-yl)-N-(2-cyano-6-methylphenyl)acetamide is sourced from PubChem (CID 168813709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).