[2-(1-carbamoylcyclohexyl)-4,6-dimethylphenyl] cyclohexanecarboxylate

C22H31NO3 — CID 146420981

IUPAC[2-(1-carbamoylcyclohexyl)-4,6-dimethylphenyl] cyclohexanecarboxylate
SMILESCc1cc(C)c(OC(=O)C2CCCCC2)c(C2(C(N)=O)CCCCC2)c1
InChIInChI=1S/C22H31NO3/c1-15-13-16(2)19(26-20(24)17-9-5-3-6-10-17)18(14-15)22(21(23)25)11-7-4-8-12-22/h13-14,17H,3-12H2,1-2H3,(H2,23,25)
InChIKeyUIFCVLFSLWLOBV-UHFFFAOYSA-N
MW357.49 g/mol
LogP4.48
Rot. Bonds4

About [2-(1-carbamoylcyclohexyl)-4,6-dimethylphenyl] cyclohexanecarboxylate

[2-(1-carbamoylcyclohexyl)-4,6-dimethylphenyl] cyclohexanecarboxylate (PubChem CID 146420981) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is [2-(1-carbamoylcyclohexyl)-4,6-dimethylphenyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[2-(1-carbamoylcyclohexyl)-4,6-dimethylphenyl] cyclohexanecarboxylate
PubChem CID146420981
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name[2-(1-carbamoylcyclohexyl)-4,6-dimethylphenyl] cyclohexanecarboxylate
SMILESCc1cc(C)c(OC(=O)C2CCCCC2)c(C2(C(N)=O)CCCCC2)c1
InChIInChI=1S/C22H31NO3/c1-15-13-16(2)19(26-20(24)17-9-5-3-6-10-17)18(14-15)22(21(23)25)11-7-4-8-12-22/h13-14,17H,3-12H2,1-2H3,(H2,23,25)
InChIKeyUIFCVLFSLWLOBV-UHFFFAOYSA-N
XLogP4.48
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(1-carbamoylcyclohexyl)-4,6-dimethylphenyl] cyclohexanecarboxylate?
The IUPAC name of [2-(1-carbamoylcyclohexyl)-4,6-dimethylphenyl] cyclohexanecarboxylate (CID 146420981) is [2-(1-carbamoylcyclohexyl)-4,6-dimethylphenyl] cyclohexanecarboxylate.
What is the SMILES notation for [2-(1-carbamoylcyclohexyl)-4,6-dimethylphenyl] cyclohexanecarboxylate?
The canonical SMILES for [2-(1-carbamoylcyclohexyl)-4,6-dimethylphenyl] cyclohexanecarboxylate is Cc1cc(C)c(OC(=O)C2CCCCC2)c(C2(C(N)=O)CCCCC2)c1.
What is the InChIKey of [2-(1-carbamoylcyclohexyl)-4,6-dimethylphenyl] cyclohexanecarboxylate?
The InChIKey is UIFCVLFSLWLOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3/c1-15-13-16(2)19(26-20(24)17-9-5-3-6-10-17)18(14-15)22(21(23)25)11-7-4-8-12-22/h13-14,17H,3-12H2,1-2H3,(H2,23,25).
What are the key properties of [2-(1-carbamoylcyclohexyl)-4,6-dimethylphenyl] cyclohexanecarboxylate?
[2-(1-carbamoylcyclohexyl)-4,6-dimethylphenyl] cyclohexanecarboxylate has a molecular weight of 357.49 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-carbamoylcyclohexyl)-4,6-dimethylphenyl] cyclohexanecarboxylate is sourced from PubChem (CID 146420981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).