methyl 2-[(5,5-dimethyl-2-prop-1-en-2-ylcyclohexanecarbonyl)amino]benzoate

C20H27NO3 — CID 122582517

IUPACmethyl 2-[(5,5-dimethyl-2-prop-1-en-2-ylcyclohexanecarbonyl)amino]benzoate
SMILESC=C(C)C1CCC(C)(C)CC1C(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C20H27NO3/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/h6-9,14,16H,1,10-12H2,2-5H3,(H,21,22)
InChIKeyVPBAHGVGPGKYCY-UHFFFAOYSA-N
MW329.44 g/mol
LogP4.43
Rot. Bonds4

About methyl 2-[(5,5-dimethyl-2-prop-1-en-2-ylcyclohexanecarbonyl)amino]benzoate

methyl 2-[(5,5-dimethyl-2-prop-1-en-2-ylcyclohexanecarbonyl)amino]benzoate (PubChem CID 122582517) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is methyl 2-[(5,5-dimethyl-2-prop-1-en-2-ylcyclohexanecarbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(5,5-dimethyl-2-prop-1-en-2-ylcyclohexanecarbonyl)amino]benzoate
PubChem CID122582517
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Namemethyl 2-[(5,5-dimethyl-2-prop-1-en-2-ylcyclohexanecarbonyl)amino]benzoate
SMILESC=C(C)C1CCC(C)(C)CC1C(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C20H27NO3/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/h6-9,14,16H,1,10-12H2,2-5H3,(H,21,22)
InChIKeyVPBAHGVGPGKYCY-UHFFFAOYSA-N
XLogP4.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5,5-dimethyl-2-prop-1-en-2-ylcyclohexanecarbonyl)amino]benzoate?
The IUPAC name of methyl 2-[(5,5-dimethyl-2-prop-1-en-2-ylcyclohexanecarbonyl)amino]benzoate (CID 122582517) is methyl 2-[(5,5-dimethyl-2-prop-1-en-2-ylcyclohexanecarbonyl)amino]benzoate.
What is the SMILES notation for methyl 2-[(5,5-dimethyl-2-prop-1-en-2-ylcyclohexanecarbonyl)amino]benzoate?
The canonical SMILES for methyl 2-[(5,5-dimethyl-2-prop-1-en-2-ylcyclohexanecarbonyl)amino]benzoate is C=C(C)C1CCC(C)(C)CC1C(=O)Nc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[(5,5-dimethyl-2-prop-1-en-2-ylcyclohexanecarbonyl)amino]benzoate?
The InChIKey is VPBAHGVGPGKYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3/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/h6-9,14,16H,1,10-12H2,2-5H3,(H,21,22).
What are the key properties of methyl 2-[(5,5-dimethyl-2-prop-1-en-2-ylcyclohexanecarbonyl)amino]benzoate?
methyl 2-[(5,5-dimethyl-2-prop-1-en-2-ylcyclohexanecarbonyl)amino]benzoate has a molecular weight of 329.44 g/mol, XLogP of 4.43, 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-prop-1-en-2-ylcyclohexanecarbonyl)amino]benzoate is sourced from PubChem (CID 122582517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).