[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate

C21H31NO4 — CID 8708974

IUPAC[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
SMILESCOc1ccc(C)cc1NC(=O)COC(=O)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C21H31NO4/c1-14-6-11-18(25-5)17(12-14)22-19(23)13-26-20(24)15-7-9-16(10-8-15)21(2,3)4/h6,11-12,15-16H,7-10,13H2,1-5H3,(H,22,23)
InChIKeySUYYZKFOPUJBJZ-UHFFFAOYSA-N
MW361.48 g/mol
LogP4.34
Rot. Bonds5

About [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate

[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate (PubChem CID 8708974) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
PubChem CID8708974
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Name[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
SMILESCOc1ccc(C)cc1NC(=O)COC(=O)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C21H31NO4/c1-14-6-11-18(25-5)17(12-14)22-19(23)13-26-20(24)15-7-9-16(10-8-15)21(2,3)4/h6,11-12,15-16H,7-10,13H2,1-5H3,(H,22,23)
InChIKeySUYYZKFOPUJBJZ-UHFFFAOYSA-N
XLogP4.34
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 ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2,5-dimethoxyanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2391445
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
CID 23822377
[2-(3-acetamidoanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
CID 7794425
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-methyl-2-phenylpropanoate
CID 7984751
[2-(2-methoxyanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 2364845
[2-(2,4-dimethylanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2495268
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-methoxybenzoate
CID 2715006
1-(2-cyclopropyl-1-hydroxypropan-2-yl)-3-(2-methoxy-5-methylphenyl)urea
CID 111976234
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 8983228
N-(2-methoxy-5-methylphenyl)-2-nitroacetamide
CID 21322087
N-(2-methoxy-5-methylphenyl)-2-propan-2-yloxyacetamide
CID 47410584
[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2335761

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate?
The IUPAC name of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate (CID 8708974) is [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate.
What is the SMILES notation for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate?
The canonical SMILES for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate is COc1ccc(C)cc1NC(=O)COC(=O)C1CCC(C(C)(C)C)CC1.
What is the InChIKey of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate?
The InChIKey is SUYYZKFOPUJBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4/c1-14-6-11-18(25-5)17(12-14)22-19(23)13-26-20(24)15-7-9-16(10-8-15)21(2,3)4/h6,11-12,15-16H,7-10,13H2,1-5H3,(H,22,23).
What are the key properties of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate?
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate has a molecular weight of 361.48 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 8708974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).