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

C19H27NO3 — CID 69229253

IUPACmethyl 2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C1CC(C)CCC1C(C)C
InChIInChI=1S/C19H27NO3/c1-12(2)14-10-9-13(3)11-16(14)18(21)20-17-8-6-5-7-15(17)19(22)23-4/h5-8,12-14,16H,9-11H2,1-4H3,(H,20,21)
InChIKeyGLQLVKREISJOMQ-UHFFFAOYSA-N
MW317.43 g/mol
LogP4.12
Rot. Bonds4

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

methyl 2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]benzoate (PubChem CID 69229253) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is methyl 2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]benzoate
PubChem CID69229253
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Namemethyl 2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C1CC(C)CCC1C(C)C
InChIInChI=1S/C19H27NO3/c1-12(2)14-10-9-13(3)11-16(14)18(21)20-17-8-6-5-7-15(17)19(22)23-4/h5-8,12-14,16H,9-11H2,1-4H3,(H,20,21)
InChIKeyGLQLVKREISJOMQ-UHFFFAOYSA-N
XLogP4.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(5,5-dimethyl-2-propan-2-ylcyclohexanecarbonyl)amino]benzoate
CID 122582383
methyl 2-[2-[[(1R,2S)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]benzoate
CID 167121819
methyl 2-hydroxybenzoate;(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 67919748
5-methyl-N'-phenyl-2-propan-2-ylcyclohexane-1-carbohydrazide
CID 175475904
trans-(1R,5R)-N-(1,3-dioxoisoindol-4-yl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 67477201
methyl 2-[[2-[(4-propan-2-ylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109142383
N-[2-(2-cyano-5-methyl-2-propan-2-ylcyclohexyl)phenyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 69405095
methyl 2-[(2-aminocyclohexanecarbonyl)amino]benzoate
CID 64822923
methyl 2-[[2-[(4-methoxycarbonylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109143863
N-benzyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 21079958
N-(3-hydroxy-4-methoxyphenyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 50906370
(5-methyl-2-propan-2-ylcyclohexyl) 2-(trimethylsilylamino)benzoate
CID 91731893

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]benzoate?
The IUPAC name of methyl 2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]benzoate (CID 69229253) is methyl 2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]benzoate.
What is the SMILES notation for methyl 2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]benzoate?
The canonical SMILES for methyl 2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]benzoate is COC(=O)c1ccccc1NC(=O)C1CC(C)CCC1C(C)C.
What is the InChIKey of methyl 2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]benzoate?
The InChIKey is GLQLVKREISJOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-12(2)14-10-9-13(3)11-16(14)18(21)20-17-8-6-5-7-15(17)19(22)23-4/h5-8,12-14,16H,9-11H2,1-4H3,(H,20,21).
What are the key properties of methyl 2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]benzoate?
methyl 2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]benzoate has a molecular weight of 317.43 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]benzoate is sourced from PubChem (CID 69229253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).