methyl 1-[[2-(4-methoxy-2,6-dimethylphenyl)acetyl]amino]-3,4-dimethylcyclohexane-1-carboxylate

C21H31NO4 — CID 22111955

IUPACmethyl 1-[[2-(4-methoxy-2,6-dimethylphenyl)acetyl]amino]-3,4-dimethylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)Cc2c(C)cc(OC)cc2C)CCC(C)C(C)C1
InChIInChI=1S/C21H31NO4/c1-13-7-8-21(12-16(13)4,20(24)26-6)22-19(23)11-18-14(2)9-17(25-5)10-15(18)3/h9-10,13,16H,7-8,11-12H2,1-6H3,(H,22,23)
InChIKeyNOPDRKXROXJUKC-UHFFFAOYSA-N
MW361.48 g/mol
LogP3.34
Rot. Bonds5

About methyl 1-[[2-(4-methoxy-2,6-dimethylphenyl)acetyl]amino]-3,4-dimethylcyclohexane-1-carboxylate

methyl 1-[[2-(4-methoxy-2,6-dimethylphenyl)acetyl]amino]-3,4-dimethylcyclohexane-1-carboxylate (PubChem CID 22111955) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is methyl 1-[[2-(4-methoxy-2,6-dimethylphenyl)acetyl]amino]-3,4-dimethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-(4-methoxy-2,6-dimethylphenyl)acetyl]amino]-3,4-dimethylcyclohexane-1-carboxylate
PubChem CID22111955
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Namemethyl 1-[[2-(4-methoxy-2,6-dimethylphenyl)acetyl]amino]-3,4-dimethylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)Cc2c(C)cc(OC)cc2C)CCC(C)C(C)C1
InChIInChI=1S/C21H31NO4/c1-13-7-8-21(12-16(13)4,20(24)26-6)22-19(23)11-18-14(2)9-17(25-5)10-15(18)3/h9-10,13,16H,7-8,11-12H2,1-6H3,(H,22,23)
InChIKeyNOPDRKXROXJUKC-UHFFFAOYSA-N
XLogP3.34
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 1-[[2-(4-methoxy-2,6-dimethylphenyl)acetyl]amino]-3,4-dimethylcyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-(4-methoxy-2,6-dimethylphenyl)acetyl]amino]-3,4-dimethylcyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[2-(4-methoxy-2,6-dimethylphenyl)acetyl]amino]-3,4-dimethylcyclohexane-1-carboxylate (CID 22111955) is methyl 1-[[2-(4-methoxy-2,6-dimethylphenyl)acetyl]amino]-3,4-dimethylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[2-(4-methoxy-2,6-dimethylphenyl)acetyl]amino]-3,4-dimethylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[2-(4-methoxy-2,6-dimethylphenyl)acetyl]amino]-3,4-dimethylcyclohexane-1-carboxylate is COC(=O)C1(NC(=O)Cc2c(C)cc(OC)cc2C)CCC(C)C(C)C1.
What is the InChIKey of methyl 1-[[2-(4-methoxy-2,6-dimethylphenyl)acetyl]amino]-3,4-dimethylcyclohexane-1-carboxylate?
The InChIKey is NOPDRKXROXJUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4/c1-13-7-8-21(12-16(13)4,20(24)26-6)22-19(23)11-18-14(2)9-17(25-5)10-15(18)3/h9-10,13,16H,7-8,11-12H2,1-6H3,(H,22,23).
What are the key properties of methyl 1-[[2-(4-methoxy-2,6-dimethylphenyl)acetyl]amino]-3,4-dimethylcyclohexane-1-carboxylate?
methyl 1-[[2-(4-methoxy-2,6-dimethylphenyl)acetyl]amino]-3,4-dimethylcyclohexane-1-carboxylate has a molecular weight of 361.48 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-(4-methoxy-2,6-dimethylphenyl)acetyl]amino]-3,4-dimethylcyclohexane-1-carboxylate is sourced from PubChem (CID 22111955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).