methyl 4-methyl-1-[[2-(2,4,5-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate

C20H29NO3 — CID 11012978

IUPACmethyl 4-methyl-1-[[2-(2,4,5-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)Cc2cc(C)c(C)cc2C)CCC(C)CC1
InChIInChI=1S/C20H29NO3/c1-13-6-8-20(9-7-13,19(23)24-5)21-18(22)12-17-11-15(3)14(2)10-16(17)4/h10-11,13H,6-9,12H2,1-5H3,(H,21,22)
InChIKeyYQOYBBYZEJHWNI-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.39
Rot. Bonds4

About methyl 4-methyl-1-[[2-(2,4,5-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate

methyl 4-methyl-1-[[2-(2,4,5-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate (PubChem CID 11012978) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is methyl 4-methyl-1-[[2-(2,4,5-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-1-[[2-(2,4,5-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate
PubChem CID11012978
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Namemethyl 4-methyl-1-[[2-(2,4,5-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)Cc2cc(C)c(C)cc2C)CCC(C)CC1
InChIInChI=1S/C20H29NO3/c1-13-6-8-20(9-7-13,19(23)24-5)21-18(22)12-17-11-15(3)14(2)10-16(17)4/h10-11,13H,6-9,12H2,1-5H3,(H,21,22)
InChIKeyYQOYBBYZEJHWNI-UHFFFAOYSA-N
XLogP3.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-1-[[2-(2,4,5-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-methyl-1-[[2-(2,4,5-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate (CID 11012978) is methyl 4-methyl-1-[[2-(2,4,5-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-methyl-1-[[2-(2,4,5-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-methyl-1-[[2-(2,4,5-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate is COC(=O)C1(NC(=O)Cc2cc(C)c(C)cc2C)CCC(C)CC1.
What is the InChIKey of methyl 4-methyl-1-[[2-(2,4,5-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate?
The InChIKey is YQOYBBYZEJHWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3/c1-13-6-8-20(9-7-13,19(23)24-5)21-18(22)12-17-11-15(3)14(2)10-16(17)4/h10-11,13H,6-9,12H2,1-5H3,(H,21,22).
What are the key properties of methyl 4-methyl-1-[[2-(2,4,5-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate?
methyl 4-methyl-1-[[2-(2,4,5-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate has a molecular weight of 331.46 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-1-[[2-(2,4,5-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 11012978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).