2-(4-benzylpiperidin-1-ium-1-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylacetamide

C25H34N3O2+ — CID 8904524

IUPAC2-(4-benzylpiperidin-1-ium-1-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylacetamide
SMILESCCc1ccccc1NC(=O)CN(C)C(=O)C[NH+]1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H33N3O2/c1-3-22-11-7-8-12-23(22)26-24(29)18-27(2)25(30)19-28-15-13-21(14-16-28)17-20-9-5-4-6-10-20/h4-12,21H,3,13-19H2,1-2H3,(H,26,29)/p+1
InChIKeyDZWJYIHXRTYLGI-UHFFFAOYSA-O
MW408.57 g/mol
LogP2.18
Rot. Bonds8

About 2-(4-benzylpiperidin-1-ium-1-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylacetamide

2-(4-benzylpiperidin-1-ium-1-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylacetamide (PubChem CID 8904524) has the molecular formula C25H34N3O2+ and a molecular weight of 408.57 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-ium-1-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-ium-1-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylacetamide
PubChem CID8904524
Molecular FormulaC25H34N3O2+
Molecular Weight408.57 g/mol
Exact Mass408.26
IUPAC Name2-(4-benzylpiperidin-1-ium-1-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylacetamide
SMILESCCc1ccccc1NC(=O)CN(C)C(=O)C[NH+]1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H33N3O2/c1-3-22-11-7-8-12-23(22)26-24(29)18-27(2)25(30)19-28-15-13-21(14-16-28)17-20-9-5-4-6-10-20/h4-12,21H,3,13-19H2,1-2H3,(H,26,29)/p+1
InChIKeyDZWJYIHXRTYLGI-UHFFFAOYSA-O
XLogP2.18
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-2-morpholin-4-ium-4-ylacetamide
CID 8903823
N-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 8688394
2-cyclopentyl-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylacetamide
CID 51146982
2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylacetamide
CID 8529946
2-(4-benzylpiperidin-1-ium-1-yl)-N-(2,3-dichlorophenyl)acetamide
CID 7430136
ethyl 1-[2-(2-ethylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931245
2-[4-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide
CID 8773169
2-[4-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide
CID 8773211
N-(2-ethylphenyl)-2-[methyl-(2-phenoxyacetyl)amino]acetamide
CID 8699505
2-(4-butylphenyl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylacetamide
CID 46450100
N-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-2-piperidin-1-ylacetamide
CID 8894535
N-[2-(2-ethylanilino)-2-oxoethyl]-N-methyloxane-4-carboxamide
CID 51189142

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-ium-1-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylacetamide?
The IUPAC name of 2-(4-benzylpiperidin-1-ium-1-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylacetamide (CID 8904524) is 2-(4-benzylpiperidin-1-ium-1-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylacetamide.
What is the SMILES notation for 2-(4-benzylpiperidin-1-ium-1-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylacetamide?
The canonical SMILES for 2-(4-benzylpiperidin-1-ium-1-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylacetamide is CCc1ccccc1NC(=O)CN(C)C(=O)C[NH+]1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 2-(4-benzylpiperidin-1-ium-1-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylacetamide?
The InChIKey is DZWJYIHXRTYLGI-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H33N3O2/c1-3-22-11-7-8-12-23(22)26-24(29)18-27(2)25(30)19-28-15-13-21(14-16-28)17-20-9-5-4-6-10-20/h4-12,21H,3,13-19H2,1-2H3,(H,26,29)/p+1.
What are the key properties of 2-(4-benzylpiperidin-1-ium-1-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylacetamide?
2-(4-benzylpiperidin-1-ium-1-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylacetamide has a molecular weight of 408.57 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-ium-1-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylacetamide is sourced from PubChem (CID 8904524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).