2-[2-[(2,2-dimethylcyclohexanecarbonyl)amino]phenyl]acetic acid

C17H23NO3 — CID 107175401

IUPAC2-[2-[(2,2-dimethylcyclohexanecarbonyl)amino]phenyl]acetic acid
SMILESCC1(C)CCCCC1C(=O)Nc1ccccc1CC(=O)O
InChIInChI=1S/C17H23NO3/c1-17(2)10-6-5-8-13(17)16(21)18-14-9-4-3-7-12(14)11-15(19)20/h3-4,7,9,13H,5-6,8,10-11H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyCBFPKFYYPWYRAF-UHFFFAOYSA-N
MW289.37 g/mol
LogP3.47
Rot. Bonds4

About 2-[2-[(2,2-dimethylcyclohexanecarbonyl)amino]phenyl]acetic acid

2-[2-[(2,2-dimethylcyclohexanecarbonyl)amino]phenyl]acetic acid (PubChem CID 107175401) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 2-[2-[(2,2-dimethylcyclohexanecarbonyl)amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2,2-dimethylcyclohexanecarbonyl)amino]phenyl]acetic acid
PubChem CID107175401
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name2-[2-[(2,2-dimethylcyclohexanecarbonyl)amino]phenyl]acetic acid
SMILESCC1(C)CCCCC1C(=O)Nc1ccccc1CC(=O)O
InChIInChI=1S/C17H23NO3/c1-17(2)10-6-5-8-13(17)16(21)18-14-9-4-3-7-12(14)11-15(19)20/h3-4,7,9,13H,5-6,8,10-11H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyCBFPKFYYPWYRAF-UHFFFAOYSA-N
XLogP3.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,2-dimethylcyclohexanecarbonyl)amino]phenyl]acetic acid?
The IUPAC name of 2-[2-[(2,2-dimethylcyclohexanecarbonyl)amino]phenyl]acetic acid (CID 107175401) is 2-[2-[(2,2-dimethylcyclohexanecarbonyl)amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(2,2-dimethylcyclohexanecarbonyl)amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(2,2-dimethylcyclohexanecarbonyl)amino]phenyl]acetic acid is CC1(C)CCCCC1C(=O)Nc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[(2,2-dimethylcyclohexanecarbonyl)amino]phenyl]acetic acid?
The InChIKey is CBFPKFYYPWYRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-17(2)10-6-5-8-13(17)16(21)18-14-9-4-3-7-12(14)11-15(19)20/h3-4,7,9,13H,5-6,8,10-11H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of 2-[2-[(2,2-dimethylcyclohexanecarbonyl)amino]phenyl]acetic acid?
2-[2-[(2,2-dimethylcyclohexanecarbonyl)amino]phenyl]acetic acid has a molecular weight of 289.37 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,2-dimethylcyclohexanecarbonyl)amino]phenyl]acetic acid is sourced from PubChem (CID 107175401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).