4-[2-methyl-5-(4-methyl-1,3-oxazol-2-yl)anilino]cyclohexane-1-carboxylic acid

C18H22N2O3 — CID 122029926

IUPAC4-[2-methyl-5-(4-methyl-1,3-oxazol-2-yl)anilino]cyclohexane-1-carboxylic acid
SMILESCc1coc(-c2ccc(C)c(NC3CCC(C(=O)O)CC3)c2)n1
InChIInChI=1S/C18H22N2O3/c1-11-3-4-14(17-19-12(2)10-23-17)9-16(11)20-15-7-5-13(6-8-15)18(21)22/h3-4,9-10,13,15,20H,5-8H2,1-2H3,(H,21,22)
InChIKeyYQDRTXQFCRUUEY-UHFFFAOYSA-N
MW314.38 g/mol
LogP4.01
Rot. Bonds4

About 4-[2-methyl-5-(4-methyl-1,3-oxazol-2-yl)anilino]cyclohexane-1-carboxylic acid

4-[2-methyl-5-(4-methyl-1,3-oxazol-2-yl)anilino]cyclohexane-1-carboxylic acid (PubChem CID 122029926) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is 4-[2-methyl-5-(4-methyl-1,3-oxazol-2-yl)anilino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-methyl-5-(4-methyl-1,3-oxazol-2-yl)anilino]cyclohexane-1-carboxylic acid
PubChem CID122029926
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name4-[2-methyl-5-(4-methyl-1,3-oxazol-2-yl)anilino]cyclohexane-1-carboxylic acid
SMILESCc1coc(-c2ccc(C)c(NC3CCC(C(=O)O)CC3)c2)n1
InChIInChI=1S/C18H22N2O3/c1-11-3-4-14(17-19-12(2)10-23-17)9-16(11)20-15-7-5-13(6-8-15)18(21)22/h3-4,9-10,13,15,20H,5-8H2,1-2H3,(H,21,22)
InChIKeyYQDRTXQFCRUUEY-UHFFFAOYSA-N
XLogP4.01
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-5-(4-methyl-1,3-oxazol-2-yl)anilino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-methyl-5-(4-methyl-1,3-oxazol-2-yl)anilino]cyclohexane-1-carboxylic acid (CID 122029926) is 4-[2-methyl-5-(4-methyl-1,3-oxazol-2-yl)anilino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-methyl-5-(4-methyl-1,3-oxazol-2-yl)anilino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-methyl-5-(4-methyl-1,3-oxazol-2-yl)anilino]cyclohexane-1-carboxylic acid is Cc1coc(-c2ccc(C)c(NC3CCC(C(=O)O)CC3)c2)n1.
What is the InChIKey of 4-[2-methyl-5-(4-methyl-1,3-oxazol-2-yl)anilino]cyclohexane-1-carboxylic acid?
The InChIKey is YQDRTXQFCRUUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-11-3-4-14(17-19-12(2)10-23-17)9-16(11)20-15-7-5-13(6-8-15)18(21)22/h3-4,9-10,13,15,20H,5-8H2,1-2H3,(H,21,22).
What are the key properties of 4-[2-methyl-5-(4-methyl-1,3-oxazol-2-yl)anilino]cyclohexane-1-carboxylic acid?
4-[2-methyl-5-(4-methyl-1,3-oxazol-2-yl)anilino]cyclohexane-1-carboxylic acid has a molecular weight of 314.38 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-5-(4-methyl-1,3-oxazol-2-yl)anilino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122029926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).