methyl 2-[(5,5-dimethyl-2-propan-2-ylcyclohexanecarbonyl)amino]benzoate

C20H29NO3 — CID 122582383

IUPACmethyl 2-[(5,5-dimethyl-2-propan-2-ylcyclohexanecarbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C1CC(C)(C)CCC1C(C)C
InChIInChI=1S/C20H29NO3/c1-13(2)14-10-11-20(3,4)12-16(14)18(22)21-17-9-7-6-8-15(17)19(23)24-5/h6-9,13-14,16H,10-12H2,1-5H3,(H,21,22)
InChIKeyQYGIMLKJHJNFPR-UHFFFAOYSA-N
MW331.46 g/mol
LogP4.51
Rot. Bonds4

About methyl 2-[(5,5-dimethyl-2-propan-2-ylcyclohexanecarbonyl)amino]benzoate

methyl 2-[(5,5-dimethyl-2-propan-2-ylcyclohexanecarbonyl)amino]benzoate (PubChem CID 122582383) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is methyl 2-[(5,5-dimethyl-2-propan-2-ylcyclohexanecarbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(5,5-dimethyl-2-propan-2-ylcyclohexanecarbonyl)amino]benzoate
PubChem CID122582383
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Namemethyl 2-[(5,5-dimethyl-2-propan-2-ylcyclohexanecarbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C1CC(C)(C)CCC1C(C)C
InChIInChI=1S/C20H29NO3/c1-13(2)14-10-11-20(3,4)12-16(14)18(22)21-17-9-7-6-8-15(17)19(23)24-5/h6-9,13-14,16H,10-12H2,1-5H3,(H,21,22)
InChIKeyQYGIMLKJHJNFPR-UHFFFAOYSA-N
XLogP4.51
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 ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-[(5,5-dimethyl-2-propan-2-ylcyclohexanecarbonyl)amino]benzoate 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

methyl 2-[(5,5-dimethyl-2-prop-1-en-2-ylcyclohexanecarbonyl)amino]benzoate
CID 122582517
methyl 2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]benzoate
CID 69229253
methyl 2-[[2-[(4-methoxycarbonylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109143863
methyl 2-[[2-[(4-propan-2-ylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109142383
methyl 2-[(2-aminocyclohexanecarbonyl)amino]benzoate
CID 64822923
methyl 2-[[2-[(4-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109142955
methyl 2-[(4,4-dimethylcycloheptyl)amino]benzoate
CID 65084413
methyl 2-[[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]benzoate
CID 9401051
methyl 2-[[(3R)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]benzoate
CID 9401047
methyl 2-(2,3-dihydro-1H-indole-2-carbonylamino)benzoate
CID 110861590
methyl 2-[[2-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109142893
methyl 2-[(3,3,5,5-tetramethylcyclohexyl)amino]benzoate
CID 115998672

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5,5-dimethyl-2-propan-2-ylcyclohexanecarbonyl)amino]benzoate?
The IUPAC name of methyl 2-[(5,5-dimethyl-2-propan-2-ylcyclohexanecarbonyl)amino]benzoate (CID 122582383) is methyl 2-[(5,5-dimethyl-2-propan-2-ylcyclohexanecarbonyl)amino]benzoate.
What is the SMILES notation for methyl 2-[(5,5-dimethyl-2-propan-2-ylcyclohexanecarbonyl)amino]benzoate?
The canonical SMILES for methyl 2-[(5,5-dimethyl-2-propan-2-ylcyclohexanecarbonyl)amino]benzoate is COC(=O)c1ccccc1NC(=O)C1CC(C)(C)CCC1C(C)C.
What is the InChIKey of methyl 2-[(5,5-dimethyl-2-propan-2-ylcyclohexanecarbonyl)amino]benzoate?
The InChIKey is QYGIMLKJHJNFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3/c1-13(2)14-10-11-20(3,4)12-16(14)18(22)21-17-9-7-6-8-15(17)19(23)24-5/h6-9,13-14,16H,10-12H2,1-5H3,(H,21,22).
What are the key properties of methyl 2-[(5,5-dimethyl-2-propan-2-ylcyclohexanecarbonyl)amino]benzoate?
methyl 2-[(5,5-dimethyl-2-propan-2-ylcyclohexanecarbonyl)amino]benzoate has a molecular weight of 331.46 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5,5-dimethyl-2-propan-2-ylcyclohexanecarbonyl)amino]benzoate is sourced from PubChem (CID 122582383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).