1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(2-methylpropyl)piperidin-1-ium-3-carboxamide bromide

C27H38BrN3O2 — CID 157157083

IUPAC1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(2-methylpropyl)piperidin-1-ium-3-carboxamide bromide
SMILESCc1cccc(C)c1NC(=O)C[N+]1(Cc2ccccc2)CCCC(C(=O)NCC(C)C)C1.[Br-]
InChIInChI=1S/C27H37N3O2.BrH/c1-20(2)16-28-27(32)24-14-9-15-30(18-24,17-23-12-6-5-7-13-23)19-25(31)29-26-21(3)10-8-11-22(26)4;/h5-8,10-13,20,24H,9,14-19H2,1-4H3,(H-,28,29,31,32);1H
InChIKeyFJCPVFWRXFGPOO-UHFFFAOYSA-N
MW516.52 g/mol
LogP1.45
Rot. Bonds8

About 1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(2-methylpropyl)piperidin-1-ium-3-carboxamide bromide

1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(2-methylpropyl)piperidin-1-ium-3-carboxamide bromide (PubChem CID 157157083) has the molecular formula C27H38BrN3O2 and a molecular weight of 516.52 g/mol. Its IUPAC name is 1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(2-methylpropyl)piperidin-1-ium-3-carboxamide bromide.

Molecular Properties

Compound Name1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(2-methylpropyl)piperidin-1-ium-3-carboxamide bromide
PubChem CID157157083
Molecular FormulaC27H38BrN3O2
Molecular Weight516.52 g/mol
Exact Mass515.21
IUPAC Name1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(2-methylpropyl)piperidin-1-ium-3-carboxamide bromide
SMILESCc1cccc(C)c1NC(=O)C[N+]1(Cc2ccccc2)CCCC(C(=O)NCC(C)C)C1.[Br-]
InChIInChI=1S/C27H37N3O2.BrH/c1-20(2)16-28-27(32)24-14-9-15-30(18-24,17-23-12-6-5-7-13-23)19-25(31)29-26-21(3)10-8-11-22(26)4;/h5-8,10-13,20,24H,9,14-19H2,1-4H3,(H-,28,29,31,32);1H
InChIKeyFJCPVFWRXFGPOO-UHFFFAOYSA-N
XLogP1.45
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 51.45
H-Bond Donors ≤ 52
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-benzyl-3-phenylazepan-1-ium-1-yl)-N-(2,6-dimethylphenyl)acetamide
CID 155615730
[1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-yl] propanoate bromide
CID 155100276
methyl 2-[[2-[1-benzyl-3-(cyclohexylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate
CID 170269983
1-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-ethyl-N-propylpiperidin-1-ium-3-carboxamide;yttrium
CID 159634516
2-(1-benzylazepan-1-ium-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 155615086
2-[1-benzyl-3-(piperidine-1-carbonyl)piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide;2,2,2-trifluoroacetate
CID 159532342
cyclohexyl 1-benzyl-1-[2-(2-methoxycarbonyl-6-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 155615585
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-cyano-6-methylphenyl)acetamide
CID 168813709
2-(1-benzylazepan-1-ium-1-yl)-N-(2-methylphenyl)acetamide bromide
CID 159015876
N-(2,6-dimethylphenyl)-2-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)acetamide
CID 155101169

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(2-methylpropyl)piperidin-1-ium-3-carboxamide bromide?
The IUPAC name of 1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(2-methylpropyl)piperidin-1-ium-3-carboxamide bromide (CID 157157083) is 1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(2-methylpropyl)piperidin-1-ium-3-carboxamide bromide.
What is the SMILES notation for 1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(2-methylpropyl)piperidin-1-ium-3-carboxamide bromide?
The canonical SMILES for 1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(2-methylpropyl)piperidin-1-ium-3-carboxamide bromide is Cc1cccc(C)c1NC(=O)C[N+]1(Cc2ccccc2)CCCC(C(=O)NCC(C)C)C1.[Br-].
What is the InChIKey of 1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(2-methylpropyl)piperidin-1-ium-3-carboxamide bromide?
The InChIKey is FJCPVFWRXFGPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O2.BrH/c1-20(2)16-28-27(32)24-14-9-15-30(18-24,17-23-12-6-5-7-13-23)19-25(31)29-26-21(3)10-8-11-22(26)4;/h5-8,10-13,20,24H,9,14-19H2,1-4H3,(H-,28,29,31,32);1H.
What are the key properties of 1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(2-methylpropyl)piperidin-1-ium-3-carboxamide bromide?
1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(2-methylpropyl)piperidin-1-ium-3-carboxamide bromide has a molecular weight of 516.52 g/mol, XLogP of 1.45, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(2-methylpropyl)piperidin-1-ium-3-carboxamide bromide is sourced from PubChem (CID 157157083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).