cyclohexyl 1-benzyl-1-[2-(2-methoxycarbonyl-6-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate

C30H39N2O5+ — CID 155615585

IUPACcyclohexyl 1-benzyl-1-[2-(2-methoxycarbonyl-6-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
SMILESCOC(=O)c1cccc(C)c1NC(=O)C[N+]1(Cc2ccccc2)CCCC(C(=O)OC2CCCCC2)C1
InChIInChI=1S/C30H38N2O5/c1-22-11-9-17-26(30(35)36-2)28(22)31-27(33)21-32(19-23-12-5-3-6-13-23)18-10-14-24(20-32)29(34)37-25-15-7-4-8-16-25/h3,5-6,9,11-13,17,24-25H,4,7-8,10,14-16,18-21H2,1-2H3/p+1
InChIKeyDUHFAGOIRCRTLK-UHFFFAOYSA-O
MW507.65 g/mol
LogP5.02
Rot. Bonds8

About cyclohexyl 1-benzyl-1-[2-(2-methoxycarbonyl-6-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate

cyclohexyl 1-benzyl-1-[2-(2-methoxycarbonyl-6-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate (PubChem CID 155615585) has the molecular formula C30H39N2O5+ and a molecular weight of 507.65 g/mol. Its IUPAC name is cyclohexyl 1-benzyl-1-[2-(2-methoxycarbonyl-6-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Namecyclohexyl 1-benzyl-1-[2-(2-methoxycarbonyl-6-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
PubChem CID155615585
Molecular FormulaC30H39N2O5+
Molecular Weight507.65 g/mol
Exact Mass507.29
IUPAC Namecyclohexyl 1-benzyl-1-[2-(2-methoxycarbonyl-6-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
SMILESCOC(=O)c1cccc(C)c1NC(=O)C[N+]1(Cc2ccccc2)CCCC(C(=O)OC2CCCCC2)C1
InChIInChI=1S/C30H38N2O5/c1-22-11-9-17-26(30(35)36-2)28(22)31-27(33)21-32(19-23-12-5-3-6-13-23)18-10-14-24(20-32)29(34)37-25-15-7-4-8-16-25/h3,5-6,9,11-13,17,24-25H,4,7-8,10,14-16,18-21H2,1-2H3/p+1
InChIKeyDUHFAGOIRCRTLK-UHFFFAOYSA-O
XLogP5.02
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.65
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze cyclohexyl 1-benzyl-1-[2-(2-methoxycarbonyl-6-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[2-[1-benzyl-3-(cyclohexylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate
CID 170269983
methyl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate bromide
CID 155098868
[1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-yl] propanoate bromide
CID 155100276
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
methyl 2-[[2-[1-(2-amino-2-hydroxyethyl)-3-phenylpiperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate
CID 155115219
2-[1-benzyl-3-(piperidine-1-carbonyl)piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide;2,2,2-trifluoroacetate
CID 159532342
2-(1-benzylazepan-1-ium-1-yl)-N-(2-cyano-6-methylphenyl)acetamide
CID 168813709
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-methyl-6-propan-2-ylphenyl)acetamide
CID 155615086
2-(1-benzylazepan-1-ium-1-yl)-N-(2-methylnaphthalen-1-yl)acetamide
CID 155615075
2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-phenylpiperidin-1-ium-1-yl]acetamide
CID 155615700

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 1-benzyl-1-[2-(2-methoxycarbonyl-6-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate?
The IUPAC name of cyclohexyl 1-benzyl-1-[2-(2-methoxycarbonyl-6-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate (CID 155615585) is cyclohexyl 1-benzyl-1-[2-(2-methoxycarbonyl-6-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate.
What is the SMILES notation for cyclohexyl 1-benzyl-1-[2-(2-methoxycarbonyl-6-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate?
The canonical SMILES for cyclohexyl 1-benzyl-1-[2-(2-methoxycarbonyl-6-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate is COC(=O)c1cccc(C)c1NC(=O)C[N+]1(Cc2ccccc2)CCCC(C(=O)OC2CCCCC2)C1.
What is the InChIKey of cyclohexyl 1-benzyl-1-[2-(2-methoxycarbonyl-6-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate?
The InChIKey is DUHFAGOIRCRTLK-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H38N2O5/c1-22-11-9-17-26(30(35)36-2)28(22)31-27(33)21-32(19-23-12-5-3-6-13-23)18-10-14-24(20-32)29(34)37-25-15-7-4-8-16-25/h3,5-6,9,11-13,17,24-25H,4,7-8,10,14-16,18-21H2,1-2H3/p+1.
What are the key properties of cyclohexyl 1-benzyl-1-[2-(2-methoxycarbonyl-6-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate?
cyclohexyl 1-benzyl-1-[2-(2-methoxycarbonyl-6-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate has a molecular weight of 507.65 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 1-benzyl-1-[2-(2-methoxycarbonyl-6-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 155615585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).