2-(1-benzylazepan-1-ium-1-yl)-N-(2-methylphenyl)acetamide bromide

C22H29BrN2O — CID 159015876

IUPAC2-(1-benzylazepan-1-ium-1-yl)-N-(2-methylphenyl)acetamide bromide
SMILESCc1ccccc1NC(=O)C[N+]1(Cc2ccccc2)CCCCCC1.[Br-]
InChIInChI=1S/C22H28N2O.BrH/c1-19-11-7-8-14-21(19)23-22(25)18-24(15-9-2-3-10-16-24)17-20-12-5-4-6-13-20;/h4-8,11-14H,2-3,9-10,15-18H2,1H3;1H
InChIKeyNFRGMKSFNXSKIO-UHFFFAOYSA-N
MW417.39 g/mol
LogP1.53
Rot. Bonds5

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

2-(1-benzylazepan-1-ium-1-yl)-N-(2-methylphenyl)acetamide bromide (PubChem CID 159015876) has the molecular formula C22H29BrN2O and a molecular weight of 417.39 g/mol. Its IUPAC name is 2-(1-benzylazepan-1-ium-1-yl)-N-(2-methylphenyl)acetamide bromide.

Molecular Properties

Compound Name2-(1-benzylazepan-1-ium-1-yl)-N-(2-methylphenyl)acetamide bromide
PubChem CID159015876
Molecular FormulaC22H29BrN2O
Molecular Weight417.39 g/mol
Exact Mass416.15
IUPAC Name2-(1-benzylazepan-1-ium-1-yl)-N-(2-methylphenyl)acetamide bromide
SMILESCc1ccccc1NC(=O)C[N+]1(Cc2ccccc2)CCCCCC1.[Br-]
InChIInChI=1S/C22H28N2O.BrH/c1-19-11-7-8-14-21(19)23-22(25)18-24(15-9-2-3-10-16-24)17-20-12-5-4-6-13-20;/h4-8,11-14H,2-3,9-10,15-18H2,1H3;1H
InChIKeyNFRGMKSFNXSKIO-UHFFFAOYSA-N
XLogP1.53
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 51.53
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-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-benzylpyrrolidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 155614995
2-(1-benzylazepan-1-ium-1-yl)-N-(2-methylnaphthalen-1-yl)acetamide
CID 155615075
1-(1-benzylpiperidin-1-ium-1-yl)-3-(2,6-dimethylphenyl)propan-2-one;yttrium
CID 159400657
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
2-(1-benzylazepan-1-ium-1-yl)-N-(4-pentylphenyl)acetamide formate
CID 160996445
N-[2-(2-methylanilino)-2-oxoethyl]-2-phenylacetamide
CID 2224642
methyl 2-[2-[1-[(3-ethylphenyl)methyl]piperidin-1-ium-1-yl]butanoylamino]-3-methylbenzoate;propan-2-yl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate;propan-2-yl 2-[[2-(1-benzylpiperidin-1-ium-1-yl)acetyl]amino]benzoate;dibromide;formate
CID 160968120
1-(1-benzylpyrrolidin-1-ium-1-yl)-3-(4-hydroxy-2,6-dimethylphenyl)propan-2-one;yttrium
CID 158612693
methyl 2-[[2-[1-benzyl-3-(cyclohexylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate
CID 170269983

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylazepan-1-ium-1-yl)-N-(2-methylphenyl)acetamide bromide?
The IUPAC name of 2-(1-benzylazepan-1-ium-1-yl)-N-(2-methylphenyl)acetamide bromide (CID 159015876) is 2-(1-benzylazepan-1-ium-1-yl)-N-(2-methylphenyl)acetamide bromide.
What is the SMILES notation for 2-(1-benzylazepan-1-ium-1-yl)-N-(2-methylphenyl)acetamide bromide?
The canonical SMILES for 2-(1-benzylazepan-1-ium-1-yl)-N-(2-methylphenyl)acetamide bromide is Cc1ccccc1NC(=O)C[N+]1(Cc2ccccc2)CCCCCC1.[Br-].
What is the InChIKey of 2-(1-benzylazepan-1-ium-1-yl)-N-(2-methylphenyl)acetamide bromide?
The InChIKey is NFRGMKSFNXSKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O.BrH/c1-19-11-7-8-14-21(19)23-22(25)18-24(15-9-2-3-10-16-24)17-20-12-5-4-6-13-20;/h4-8,11-14H,2-3,9-10,15-18H2,1H3;1H.
What are the key properties of 2-(1-benzylazepan-1-ium-1-yl)-N-(2-methylphenyl)acetamide bromide?
2-(1-benzylazepan-1-ium-1-yl)-N-(2-methylphenyl)acetamide bromide has a molecular weight of 417.39 g/mol, XLogP of 1.53, 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-methylphenyl)acetamide bromide is sourced from PubChem (CID 159015876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).