methyl 2-[3-[3-(cyclohexylcarbamoyl)-1-ethylpiperidin-1-ium-1-yl]-2-oxopropyl]-3-methylbenzoate

C26H39N2O4+ — CID 161069042

IUPACmethyl 2-[3-[3-(cyclohexylcarbamoyl)-1-ethylpiperidin-1-ium-1-yl]-2-oxopropyl]-3-methylbenzoate
SMILESCC[N+]1(CC(=O)Cc2c(C)cccc2C(=O)OC)CCCC(C(=O)NC2CCCCC2)C1
InChIInChI=1S/C26H38N2O4/c1-4-28(15-9-11-20(17-28)25(30)27-21-12-6-5-7-13-21)18-22(29)16-24-19(2)10-8-14-23(24)26(31)32-3/h8,10,14,20-21H,4-7,9,11-13,15-18H2,1-3H3/p+1
InChIKeyUEKJFYCDYBNNPB-UHFFFAOYSA-O
MW443.61 g/mol
LogP3.59
Rot. Bonds8

About methyl 2-[3-[3-(cyclohexylcarbamoyl)-1-ethylpiperidin-1-ium-1-yl]-2-oxopropyl]-3-methylbenzoate

methyl 2-[3-[3-(cyclohexylcarbamoyl)-1-ethylpiperidin-1-ium-1-yl]-2-oxopropyl]-3-methylbenzoate (PubChem CID 161069042) has the molecular formula C26H39N2O4+ and a molecular weight of 443.61 g/mol. Its IUPAC name is methyl 2-[3-[3-(cyclohexylcarbamoyl)-1-ethylpiperidin-1-ium-1-yl]-2-oxopropyl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[3-[3-(cyclohexylcarbamoyl)-1-ethylpiperidin-1-ium-1-yl]-2-oxopropyl]-3-methylbenzoate
PubChem CID161069042
Molecular FormulaC26H39N2O4+
Molecular Weight443.61 g/mol
Exact Mass443.29
IUPAC Namemethyl 2-[3-[3-(cyclohexylcarbamoyl)-1-ethylpiperidin-1-ium-1-yl]-2-oxopropyl]-3-methylbenzoate
SMILESCC[N+]1(CC(=O)Cc2c(C)cccc2C(=O)OC)CCCC(C(=O)NC2CCCCC2)C1
InChIInChI=1S/C26H38N2O4/c1-4-28(15-9-11-20(17-28)25(30)27-21-12-6-5-7-13-21)18-22(29)16-24-19(2)10-8-14-23(24)26(31)32-3/h8,10,14,20-21H,4-7,9,11-13,15-18H2,1-3H3/p+1
InChIKeyUEKJFYCDYBNNPB-UHFFFAOYSA-O
XLogP3.59
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[3-[3-(cyclohexylcarbamoyl)-1-ethylpiperidin-1-ium-1-yl]-2-oxopropyl]-3-methylbenzoate with MolForge

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Related Compounds

methyl 2-[[2-[1-benzyl-3-(cyclohexylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate
CID 170269983
propyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-1-ethylpiperidin-1-ium-3-carboxylate;yttrium
CID 160556912
butyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-1-ethylpiperidin-1-ium-3-carboxylate
CID 157113408
1-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-ethyl-N-propylpiperidin-1-ium-3-carboxamide;yttrium
CID 159634516
cyclohexyl 1-benzyl-1-[2-(2-methoxycarbonyl-6-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 155615585
1-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-ethyl-N,N-dimethylpiperidin-1-ium-3-carboxamide;yttrium
CID 157330294
1-N-cyclopentyl-4-N-(2-ethyl-6-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109145846
1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N,N,1-triethylpiperidin-1-ium-3-carboxamide;yttrium
CID 162138502
1-(1-benzylpiperidin-1-ium-1-yl)-3-(2,6-dimethylphenyl)propan-2-one;yttrium
CID 159400657
N-(2,6-dimethylphenyl)-2-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)acetamide
CID 155101169
N-cycloheptyl-2-fluoro-3-methylbenzamide
CID 80719060
1-cyclohexyl-3-(2,6-dimethylphenyl)propan-2-one
CID 115792622

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[3-(cyclohexylcarbamoyl)-1-ethylpiperidin-1-ium-1-yl]-2-oxopropyl]-3-methylbenzoate?
The IUPAC name of methyl 2-[3-[3-(cyclohexylcarbamoyl)-1-ethylpiperidin-1-ium-1-yl]-2-oxopropyl]-3-methylbenzoate (CID 161069042) is methyl 2-[3-[3-(cyclohexylcarbamoyl)-1-ethylpiperidin-1-ium-1-yl]-2-oxopropyl]-3-methylbenzoate.
What is the SMILES notation for methyl 2-[3-[3-(cyclohexylcarbamoyl)-1-ethylpiperidin-1-ium-1-yl]-2-oxopropyl]-3-methylbenzoate?
The canonical SMILES for methyl 2-[3-[3-(cyclohexylcarbamoyl)-1-ethylpiperidin-1-ium-1-yl]-2-oxopropyl]-3-methylbenzoate is CC[N+]1(CC(=O)Cc2c(C)cccc2C(=O)OC)CCCC(C(=O)NC2CCCCC2)C1.
What is the InChIKey of methyl 2-[3-[3-(cyclohexylcarbamoyl)-1-ethylpiperidin-1-ium-1-yl]-2-oxopropyl]-3-methylbenzoate?
The InChIKey is UEKJFYCDYBNNPB-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H38N2O4/c1-4-28(15-9-11-20(17-28)25(30)27-21-12-6-5-7-13-21)18-22(29)16-24-19(2)10-8-14-23(24)26(31)32-3/h8,10,14,20-21H,4-7,9,11-13,15-18H2,1-3H3/p+1.
What are the key properties of methyl 2-[3-[3-(cyclohexylcarbamoyl)-1-ethylpiperidin-1-ium-1-yl]-2-oxopropyl]-3-methylbenzoate?
methyl 2-[3-[3-(cyclohexylcarbamoyl)-1-ethylpiperidin-1-ium-1-yl]-2-oxopropyl]-3-methylbenzoate has a molecular weight of 443.61 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[3-(cyclohexylcarbamoyl)-1-ethylpiperidin-1-ium-1-yl]-2-oxopropyl]-3-methylbenzoate is sourced from PubChem (CID 161069042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).