methyl 2-[[2-[1-benzyl-3-(cyclohexylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate

C30H40N3O4+ — CID 170269983

IUPACmethyl 2-[[2-[1-benzyl-3-(cyclohexylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate
SMILESCOC(=O)c1cccc(C)c1NC(=O)C[N+]1(Cc2ccccc2)CCCC(C(=O)NC2CCCCC2)C1
InChIInChI=1S/C30H39N3O4/c1-22-11-9-17-26(30(36)37-2)28(22)32-27(34)21-33(19-23-12-5-3-6-13-23)18-10-14-24(20-33)29(35)31-25-15-7-4-8-16-25/h3,5-6,9,11-13,17,24-25H,4,7-8,10,14-16,18-21H2,1-2H3,(H-,31,32,34,35,36)/p+1
InChIKeyCQHJVDSYRULJEH-UHFFFAOYSA-O
MW506.67 g/mol
LogP4.60
Rot. Bonds8

About methyl 2-[[2-[1-benzyl-3-(cyclohexylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate

methyl 2-[[2-[1-benzyl-3-(cyclohexylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate (PubChem CID 170269983) has the molecular formula C30H40N3O4+ and a molecular weight of 506.67 g/mol. Its IUPAC name is methyl 2-[[2-[1-benzyl-3-(cyclohexylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[1-benzyl-3-(cyclohexylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate
PubChem CID170269983
Molecular FormulaC30H40N3O4+
Molecular Weight506.67 g/mol
Exact Mass506.30
IUPAC Namemethyl 2-[[2-[1-benzyl-3-(cyclohexylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate
SMILESCOC(=O)c1cccc(C)c1NC(=O)C[N+]1(Cc2ccccc2)CCCC(C(=O)NC2CCCCC2)C1
InChIInChI=1S/C30H39N3O4/c1-22-11-9-17-26(30(36)37-2)28(22)32-27(34)21-33(19-23-12-5-3-6-13-23)18-10-14-24(20-33)29(35)31-25-15-7-4-8-16-25/h3,5-6,9,11-13,17,24-25H,4,7-8,10,14-16,18-21H2,1-2H3,(H-,31,32,34,35,36)/p+1
InChIKeyCQHJVDSYRULJEH-UHFFFAOYSA-O
XLogP4.60
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.67
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-[1-benzyl-3-(cyclohexylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate with MolForge

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Related Compounds

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
1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(2-methylpropyl)piperidin-1-ium-3-carboxamide bromide
CID 157157083
methyl 2-[3-[3-(cyclohexylcarbamoyl)-1-ethylpiperidin-1-ium-1-yl]-2-oxopropyl]-3-methylbenzoate
CID 161069042
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
2-[1-benzyl-3-(piperidine-1-carbonyl)piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide;2,2,2-trifluoroacetate
CID 159532342
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-cyano-6-methylphenyl)acetamide
CID 168813709
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-methylnaphthalen-1-yl)acetamide
CID 155615075

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[1-benzyl-3-(cyclohexylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate?
The IUPAC name of methyl 2-[[2-[1-benzyl-3-(cyclohexylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate (CID 170269983) is methyl 2-[[2-[1-benzyl-3-(cyclohexylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate.
What is the SMILES notation for methyl 2-[[2-[1-benzyl-3-(cyclohexylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate?
The canonical SMILES for methyl 2-[[2-[1-benzyl-3-(cyclohexylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate is COC(=O)c1cccc(C)c1NC(=O)C[N+]1(Cc2ccccc2)CCCC(C(=O)NC2CCCCC2)C1.
What is the InChIKey of methyl 2-[[2-[1-benzyl-3-(cyclohexylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate?
The InChIKey is CQHJVDSYRULJEH-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H39N3O4/c1-22-11-9-17-26(30(36)37-2)28(22)32-27(34)21-33(19-23-12-5-3-6-13-23)18-10-14-24(20-33)29(35)31-25-15-7-4-8-16-25/h3,5-6,9,11-13,17,24-25H,4,7-8,10,14-16,18-21H2,1-2H3,(H-,31,32,34,35,36)/p+1.
What are the key properties of methyl 2-[[2-[1-benzyl-3-(cyclohexylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate?
methyl 2-[[2-[1-benzyl-3-(cyclohexylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate has a molecular weight of 506.67 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[1-benzyl-3-(cyclohexylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate is sourced from PubChem (CID 170269983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).