2-(1-benzylazepan-1-ium-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide

C25H35N2O+ — CID 155615086

IUPAC2-(1-benzylazepan-1-ium-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
SMILESCc1cccc(C(C)C)c1NC(=O)C[N+]1(Cc2ccccc2)CCCCCC1
InChIInChI=1S/C25H34N2O/c1-20(2)23-15-11-12-21(3)25(23)26-24(28)19-27(16-9-4-5-10-17-27)18-22-13-7-6-8-14-22/h6-8,11-15,20H,4-5,9-10,16-19H2,1-3H3/p+1
InChIKeyNTKOAUYBYMIDDP-UHFFFAOYSA-O
MW379.57 g/mol
LogP5.65
Rot. Bonds6

About 2-(1-benzylazepan-1-ium-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide

2-(1-benzylazepan-1-ium-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide (PubChem CID 155615086) has the molecular formula C25H35N2O+ and a molecular weight of 379.57 g/mol. Its IUPAC name is 2-(1-benzylazepan-1-ium-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-(1-benzylazepan-1-ium-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
PubChem CID155615086
Molecular FormulaC25H35N2O+
Molecular Weight379.57 g/mol
Exact Mass379.27
IUPAC Name2-(1-benzylazepan-1-ium-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
SMILESCc1cccc(C(C)C)c1NC(=O)C[N+]1(Cc2ccccc2)CCCCCC1
InChIInChI=1S/C25H34N2O/c1-20(2)23-15-11-12-21(3)25(23)26-24(28)19-27(16-9-4-5-10-17-27)18-22-13-7-6-8-14-22/h6-8,11-15,20H,4-5,9-10,16-19H2,1-3H3/p+1
InChIKeyNTKOAUYBYMIDDP-UHFFFAOYSA-O
XLogP5.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.57
LogP ≤ 55.65
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

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-methylnaphthalen-1-yl)acetamide
CID 155615075
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]-N-(2-methylpropyl)piperidin-1-ium-3-carboxamide bromide
CID 157157083
N-(2-methyl-6-propan-2-ylphenyl)-3-(2-phenylethylamino)propanamide
CID 109024299
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzoate
CID 2105140
N-(2-methyl-6-propan-2-ylphenyl)-2-piperidin-1-ium-1-ylacetamide
CID 2652799
1-(1-benzylazepan-1-ium-1-yl)-3-(2,6-dimethylphenyl)propan-2-one bromide
CID 159037785
4-(2-methyl-6-propan-2-ylanilino)-4-oxobutanoic acid
CID 9154947
N-(2-methyl-6-propan-2-ylphenyl)-2-sulfanylacetamide
CID 715390

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylazepan-1-ium-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-(1-benzylazepan-1-ium-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide (CID 155615086) is 2-(1-benzylazepan-1-ium-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-(1-benzylazepan-1-ium-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-(1-benzylazepan-1-ium-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide is Cc1cccc(C(C)C)c1NC(=O)C[N+]1(Cc2ccccc2)CCCCCC1.
What is the InChIKey of 2-(1-benzylazepan-1-ium-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide?
The InChIKey is NTKOAUYBYMIDDP-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H34N2O/c1-20(2)23-15-11-12-21(3)25(23)26-24(28)19-27(16-9-4-5-10-17-27)18-22-13-7-6-8-14-22/h6-8,11-15,20H,4-5,9-10,16-19H2,1-3H3/p+1.
What are the key properties of 2-(1-benzylazepan-1-ium-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide?
2-(1-benzylazepan-1-ium-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide has a molecular weight of 379.57 g/mol, XLogP of 5.65, 6 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-methyl-6-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 155615086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).