3-(3-methoxy-4,5-dimethylphenyl)propyl 1-[2-(1-methylcyclohexyl)-2-oxoacetyl]piperidine-2-carboxylate

C27H39NO5 — CID 121368003

IUPAC3-(3-methoxy-4,5-dimethylphenyl)propyl 1-[2-(1-methylcyclohexyl)-2-oxoacetyl]piperidine-2-carboxylate
SMILESCOc1cc(CCCOC(=O)C2CCCCN2C(=O)C(=O)C2(C)CCCCC2)cc(C)c1C
InChIInChI=1S/C27H39NO5/c1-19-17-21(18-23(32-4)20(19)2)11-10-16-33-26(31)22-12-6-9-15-28(22)25(30)24(29)27(3)13-7-5-8-14-27/h17-18,22H,5-16H2,1-4H3
InChIKeyJQRFAGFEZUWKPJ-UHFFFAOYSA-N
MW457.61 g/mol
LogP4.71
Rot. Bonds8

About 3-(3-methoxy-4,5-dimethylphenyl)propyl 1-[2-(1-methylcyclohexyl)-2-oxoacetyl]piperidine-2-carboxylate

3-(3-methoxy-4,5-dimethylphenyl)propyl 1-[2-(1-methylcyclohexyl)-2-oxoacetyl]piperidine-2-carboxylate (PubChem CID 121368003) has the molecular formula C27H39NO5 and a molecular weight of 457.61 g/mol. Its IUPAC name is 3-(3-methoxy-4,5-dimethylphenyl)propyl 1-[2-(1-methylcyclohexyl)-2-oxoacetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Name3-(3-methoxy-4,5-dimethylphenyl)propyl 1-[2-(1-methylcyclohexyl)-2-oxoacetyl]piperidine-2-carboxylate
PubChem CID121368003
Molecular FormulaC27H39NO5
Molecular Weight457.61 g/mol
Exact Mass457.28
IUPAC Name3-(3-methoxy-4,5-dimethylphenyl)propyl 1-[2-(1-methylcyclohexyl)-2-oxoacetyl]piperidine-2-carboxylate
SMILESCOc1cc(CCCOC(=O)C2CCCCN2C(=O)C(=O)C2(C)CCCCC2)cc(C)c1C
InChIInChI=1S/C27H39NO5/c1-19-17-21(18-23(32-4)20(19)2)11-10-16-33-26(31)22-12-6-9-15-28(22)25(30)24(29)27(3)13-7-5-8-14-27/h17-18,22H,5-16H2,1-4H3
InChIKeyJQRFAGFEZUWKPJ-UHFFFAOYSA-N
XLogP4.71
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.61
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(3-methoxy-4,5-dimethylphenyl)pentyl 1-[2-(1-methylcyclohexyl)-2-oxoacetyl]piperidine-2-carboxylate
CID 121368009
3-(3,4,5-trimethoxyphenyl)propyl 1-[2-(1-hydroxycyclohexyl)-2-oxoacetyl]piperidine-2-carboxylate
CID 87056866
3-(3,4,5-trimethoxyphenyl)propyl (2S)-1-[2-hydroxy-2-(1-hydroxycyclohexyl)acetyl]piperidine-2-carboxylate
CID 176564445
molecular hydrogen;3-(3,4,5-trimethoxyphenyl)propyl 1-prop-1-en-2-ylpiperidine-2-carboxylate
CID 144759601
[(E)-5-(3,4-dimethoxy-5-methylphenyl)pent-4-enyl] 1-(2-cyclohexyl-2-oxoacetyl)piperidine-2-carboxylate;5-(3,4-dimethoxy-5-methylphenyl)pentyl 1-(2-cyclohexyl-2-oxoacetyl)piperidine-2-carboxylate;3-(3,4-dimethoxy-5-methylphenyl)propyl 1-(2-cyclohexyl-2-oxoacetyl)piperidine-2-carboxylate
CID 158615465
1-O-benzyl 2-O-[2-(3,5-dimethoxy-4-methylphenyl)ethyl] (2S)-piperidine-1,2-dicarboxylate
CID 160819971
4-(3,4,5-trimethoxyphenyl)butyl 1-[2-hydroxy-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
CID 176564446
4-(4-methoxyphenyl)butyl 1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
CID 21258245
1-(2-cyclohexyl-2-oxoacetyl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]piperidine-2-carboxamide
CID 87056791
1-O-benzyl 2-O-[(3,4-dimethoxy-5-methylphenyl)methyl] (2S)-piperidine-1,2-dicarboxylate
CID 160819970
4-(4-methoxyphenyl)butyl 1-[2-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-2-carboxylate
CID 21258249
3-(3-methoxyphenyl)propyl (2S)-1-(2,2-dimethylpropylcarbamoyl)piperidine-2-carboxylate
CID 10668143

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-4,5-dimethylphenyl)propyl 1-[2-(1-methylcyclohexyl)-2-oxoacetyl]piperidine-2-carboxylate?
The IUPAC name of 3-(3-methoxy-4,5-dimethylphenyl)propyl 1-[2-(1-methylcyclohexyl)-2-oxoacetyl]piperidine-2-carboxylate (CID 121368003) is 3-(3-methoxy-4,5-dimethylphenyl)propyl 1-[2-(1-methylcyclohexyl)-2-oxoacetyl]piperidine-2-carboxylate.
What is the SMILES notation for 3-(3-methoxy-4,5-dimethylphenyl)propyl 1-[2-(1-methylcyclohexyl)-2-oxoacetyl]piperidine-2-carboxylate?
The canonical SMILES for 3-(3-methoxy-4,5-dimethylphenyl)propyl 1-[2-(1-methylcyclohexyl)-2-oxoacetyl]piperidine-2-carboxylate is COc1cc(CCCOC(=O)C2CCCCN2C(=O)C(=O)C2(C)CCCCC2)cc(C)c1C.
What is the InChIKey of 3-(3-methoxy-4,5-dimethylphenyl)propyl 1-[2-(1-methylcyclohexyl)-2-oxoacetyl]piperidine-2-carboxylate?
The InChIKey is JQRFAGFEZUWKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO5/c1-19-17-21(18-23(32-4)20(19)2)11-10-16-33-26(31)22-12-6-9-15-28(22)25(30)24(29)27(3)13-7-5-8-14-27/h17-18,22H,5-16H2,1-4H3.
What are the key properties of 3-(3-methoxy-4,5-dimethylphenyl)propyl 1-[2-(1-methylcyclohexyl)-2-oxoacetyl]piperidine-2-carboxylate?
3-(3-methoxy-4,5-dimethylphenyl)propyl 1-[2-(1-methylcyclohexyl)-2-oxoacetyl]piperidine-2-carboxylate has a molecular weight of 457.61 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-4,5-dimethylphenyl)propyl 1-[2-(1-methylcyclohexyl)-2-oxoacetyl]piperidine-2-carboxylate is sourced from PubChem (CID 121368003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).