methyl 3-methyl-1-[[2-(2,4,6-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate

C20H29NO3 — CID 22904414

IUPACmethyl 3-methyl-1-[[2-(2,4,6-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)Cc2c(C)cc(C)cc2C)CCCC(C)C1
InChIInChI=1S/C20H29NO3/c1-13-7-6-8-20(12-13,19(23)24-5)21-18(22)11-17-15(3)9-14(2)10-16(17)4/h9-10,13H,6-8,11-12H2,1-5H3,(H,21,22)
InChIKeyWDROKFMJBJMPHL-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.39
Rot. Bonds4

About methyl 3-methyl-1-[[2-(2,4,6-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate

methyl 3-methyl-1-[[2-(2,4,6-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate (PubChem CID 22904414) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is methyl 3-methyl-1-[[2-(2,4,6-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-1-[[2-(2,4,6-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate
PubChem CID22904414
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Namemethyl 3-methyl-1-[[2-(2,4,6-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)Cc2c(C)cc(C)cc2C)CCCC(C)C1
InChIInChI=1S/C20H29NO3/c1-13-7-6-8-20(12-13,19(23)24-5)21-18(22)11-17-15(3)9-14(2)10-16(17)4/h9-10,13H,6-8,11-12H2,1-5H3,(H,21,22)
InChIKeyWDROKFMJBJMPHL-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 3-methyl-1-[[2-(2,4,6-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 3-methyl-1-[[2-(2,4,6-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate (CID 22904414) is methyl 3-methyl-1-[[2-(2,4,6-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-methyl-1-[[2-(2,4,6-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-methyl-1-[[2-(2,4,6-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate is COC(=O)C1(NC(=O)Cc2c(C)cc(C)cc2C)CCCC(C)C1.
What is the InChIKey of methyl 3-methyl-1-[[2-(2,4,6-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate?
The InChIKey is WDROKFMJBJMPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3/c1-13-7-6-8-20(12-13,19(23)24-5)21-18(22)11-17-15(3)9-14(2)10-16(17)4/h9-10,13H,6-8,11-12H2,1-5H3,(H,21,22).
What are the key properties of methyl 3-methyl-1-[[2-(2,4,6-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate?
methyl 3-methyl-1-[[2-(2,4,6-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 3-methyl-1-[[2-(2,4,6-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 22904414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).