[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate

C20H29NO4 — CID 7997661

IUPAC[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
SMILESCc1cc(C)c(OCC(=O)OCC(=O)NC2CCC(C)CC2)c(C)c1
InChIInChI=1S/C20H29NO4/c1-13-5-7-17(8-6-13)21-18(22)11-24-19(23)12-25-20-15(3)9-14(2)10-16(20)4/h9-10,13,17H,5-8,11-12H2,1-4H3,(H,21,22)
InChIKeySATHBRISUCJYRN-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.23
Rot. Bonds6

About [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate

[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate (PubChem CID 7997661) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate.

Molecular Properties

Compound Name[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
PubChem CID7997661
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
SMILESCc1cc(C)c(OCC(=O)OCC(=O)NC2CCC(C)CC2)c(C)c1
InChIInChI=1S/C20H29NO4/c1-13-5-7-17(8-6-13)21-18(22)11-24-19(23)12-25-20-15(3)9-14(2)10-16(20)4/h9-10,13,17H,5-8,11-12H2,1-4H3,(H,21,22)
InChIKeySATHBRISUCJYRN-UHFFFAOYSA-N
XLogP3.23
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate?
The IUPAC name of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate (CID 7997661) is [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate.
What is the SMILES notation for [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate?
The canonical SMILES for [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate is Cc1cc(C)c(OCC(=O)OCC(=O)NC2CCC(C)CC2)c(C)c1.
What is the InChIKey of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate?
The InChIKey is SATHBRISUCJYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-13-5-7-17(8-6-13)21-18(22)11-24-19(23)12-25-20-15(3)9-14(2)10-16(20)4/h9-10,13,17H,5-8,11-12H2,1-4H3,(H,21,22).
What are the key properties of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate?
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate has a molecular weight of 347.46 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate is sourced from PubChem (CID 7997661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).