methyl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate bromide

C24H31BrN2O3 — CID 155098868

IUPACmethyl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate bromide
SMILESCOC(=O)c1cccc(C)c1NC(=O)C[N+]1(Cc2ccccc2)CCCCCC1.[Br-]
InChIInChI=1S/C24H30N2O3.BrH/c1-19-11-10-14-21(24(28)29-2)23(19)25-22(27)18-26(15-8-3-4-9-16-26)17-20-12-6-5-7-13-20;/h5-7,10-14H,3-4,8-9,15-18H2,1-2H3;1H
InChIKeyIOFQZBHVMUZKDT-UHFFFAOYSA-N
MW475.43 g/mol
LogP1.32
Rot. Bonds6

About methyl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate bromide

methyl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate bromide (PubChem CID 155098868) has the molecular formula C24H31BrN2O3 and a molecular weight of 475.43 g/mol. Its IUPAC name is methyl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate bromide.

Molecular Properties

Compound Namemethyl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate bromide
PubChem CID155098868
Molecular FormulaC24H31BrN2O3
Molecular Weight475.43 g/mol
Exact Mass474.15
IUPAC Namemethyl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate bromide
SMILESCOC(=O)c1cccc(C)c1NC(=O)C[N+]1(Cc2ccccc2)CCCCCC1.[Br-]
InChIInChI=1S/C24H30N2O3.BrH/c1-19-11-10-14-21(24(28)29-2)23(19)25-22(27)18-26(15-8-3-4-9-16-26)17-20-12-6-5-7-13-20;/h5-7,10-14H,3-4,8-9,15-18H2,1-2H3;1H
InChIKeyIOFQZBHVMUZKDT-UHFFFAOYSA-N
XLogP1.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.43
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
2-(1-benzylazepan-1-ium-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 155615086
methyl 3-[[1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-ium-1-yl]methyl]benzoate
CID 155100287
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-benzylazepan-1-ium-1-yl)-N-(2-methylnaphthalen-1-yl)acetamide
CID 155615075
2-(1-benzylpyrrolidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 155614995
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
2-(1-benzyl-3-phenylazepan-1-ium-1-yl)-N-(2,6-dimethylphenyl)acetamide
CID 155615730
methyl 2-[[2-[1-(2-amino-2-hydroxyethyl)-3-phenylpiperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate
CID 155115219
[1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-yl] propanoate bromide
CID 155100276

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate bromide?
The IUPAC name of methyl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate bromide (CID 155098868) is methyl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate bromide.
What is the SMILES notation for methyl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate bromide?
The canonical SMILES for methyl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate bromide is COC(=O)c1cccc(C)c1NC(=O)C[N+]1(Cc2ccccc2)CCCCCC1.[Br-].
What is the InChIKey of methyl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate bromide?
The InChIKey is IOFQZBHVMUZKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3.BrH/c1-19-11-10-14-21(24(28)29-2)23(19)25-22(27)18-26(15-8-3-4-9-16-26)17-20-12-6-5-7-13-20;/h5-7,10-14H,3-4,8-9,15-18H2,1-2H3;1H.
What are the key properties of methyl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate bromide?
methyl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate bromide has a molecular weight of 475.43 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate bromide is sourced from PubChem (CID 155098868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).