2-(1-benzyl-3-phenylazepan-1-ium-1-yl)-N-(2,6-dimethylphenyl)acetamide

C29H35N2O+ — CID 155615730

IUPAC2-(1-benzyl-3-phenylazepan-1-ium-1-yl)-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)C[N+]1(Cc2ccccc2)CCCCC(c2ccccc2)C1
InChIInChI=1S/C29H34N2O/c1-23-12-11-13-24(2)29(23)30-28(32)22-31(20-25-14-5-3-6-15-25)19-10-9-18-27(21-31)26-16-7-4-8-17-26/h3-8,11-17,27H,9-10,18-22H2,1-2H3/p+1
InChIKeyPGLAIBCZSVRABE-UHFFFAOYSA-O
MW427.61 g/mol
LogP6.23
Rot. Bonds6

About 2-(1-benzyl-3-phenylazepan-1-ium-1-yl)-N-(2,6-dimethylphenyl)acetamide

2-(1-benzyl-3-phenylazepan-1-ium-1-yl)-N-(2,6-dimethylphenyl)acetamide (PubChem CID 155615730) has the molecular formula C29H35N2O+ and a molecular weight of 427.61 g/mol. Its IUPAC name is 2-(1-benzyl-3-phenylazepan-1-ium-1-yl)-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-(1-benzyl-3-phenylazepan-1-ium-1-yl)-N-(2,6-dimethylphenyl)acetamide
PubChem CID155615730
Molecular FormulaC29H35N2O+
Molecular Weight427.61 g/mol
Exact Mass427.27
IUPAC Name2-(1-benzyl-3-phenylazepan-1-ium-1-yl)-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)C[N+]1(Cc2ccccc2)CCCCC(c2ccccc2)C1
InChIInChI=1S/C29H34N2O/c1-23-12-11-13-24(2)29(23)30-28(32)22-31(20-25-14-5-3-6-15-25)19-10-9-18-27(21-31)26-16-7-4-8-17-26/h3-8,11-17,27H,9-10,18-22H2,1-2H3/p+1
InChIKeyPGLAIBCZSVRABE-UHFFFAOYSA-O
XLogP6.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.61
LogP ≤ 56.23
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-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-phenylpiperidin-1-ium-1-yl]acetamide
CID 155615700
N-(2,6-dimethylphenyl)-2-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)acetamide
CID 155101169
1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(2-methylpropyl)piperidin-1-ium-3-carboxamide bromide
CID 157157083
[1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-yl] propanoate bromide
CID 155100276
2-(1-benzylpyrrolidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 155614995
2-[1-[2-(dimethylamino)-2-oxoethyl]-4-phenylazepan-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 155615652
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
methyl 2-[[2-[1-(2-amino-2-hydroxyethyl)-3-phenylpiperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate
CID 155115219
methyl 2-[[2-[1-benzyl-3-(cyclohexylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate
CID 170269983
cyclohexyl 1-benzyl-1-[2-(2-methoxycarbonyl-6-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 155615585

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-3-phenylazepan-1-ium-1-yl)-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-(1-benzyl-3-phenylazepan-1-ium-1-yl)-N-(2,6-dimethylphenyl)acetamide (CID 155615730) is 2-(1-benzyl-3-phenylazepan-1-ium-1-yl)-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-(1-benzyl-3-phenylazepan-1-ium-1-yl)-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-(1-benzyl-3-phenylazepan-1-ium-1-yl)-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)C[N+]1(Cc2ccccc2)CCCCC(c2ccccc2)C1.
What is the InChIKey of 2-(1-benzyl-3-phenylazepan-1-ium-1-yl)-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is PGLAIBCZSVRABE-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H34N2O/c1-23-12-11-13-24(2)29(23)30-28(32)22-31(20-25-14-5-3-6-15-25)19-10-9-18-27(21-31)26-16-7-4-8-17-26/h3-8,11-17,27H,9-10,18-22H2,1-2H3/p+1.
What are the key properties of 2-(1-benzyl-3-phenylazepan-1-ium-1-yl)-N-(2,6-dimethylphenyl)acetamide?
2-(1-benzyl-3-phenylazepan-1-ium-1-yl)-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 427.61 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-3-phenylazepan-1-ium-1-yl)-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 155615730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).