2-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]cyclohexane-1-carboxylic acid

C20H27NO5 — CID 120545390

IUPAC2-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]cyclohexane-1-carboxylic acid
SMILESCC1(NC(=O)c2ccc(OC3CCOCC3)cc2)CCCCC1C(=O)O
InChIInChI=1S/C20H27NO5/c1-20(11-3-2-4-17(20)19(23)24)21-18(22)14-5-7-15(8-6-14)26-16-9-12-25-13-10-16/h5-8,16-17H,2-4,9-13H2,1H3,(H,21,22)(H,23,24)
InChIKeyGJNHYHPHQOXTIP-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.01
Rot. Bonds5

About 2-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]cyclohexane-1-carboxylic acid

2-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 120545390) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is 2-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID120545390
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name2-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]cyclohexane-1-carboxylic acid
SMILESCC1(NC(=O)c2ccc(OC3CCOCC3)cc2)CCCCC1C(=O)O
InChIInChI=1S/C20H27NO5/c1-20(11-3-2-4-17(20)19(23)24)21-18(22)14-5-7-15(8-6-14)26-16-9-12-25-13-10-16/h5-8,16-17H,2-4,9-13H2,1H3,(H,21,22)(H,23,24)
InChIKeyGJNHYHPHQOXTIP-UHFFFAOYSA-N
XLogP3.01
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-[[4-(phenylcarbamoyl)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 120546347
2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-methylcyclohexane-1-carboxylic acid
CID 120545944
2-methyl-2-[[4-(methylsulfamoyl)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 120545331
2-[[4-(cyanomethyl)benzoyl]amino]-2-methylcyclohexane-1-carboxylic acid
CID 120546510
2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]-2-methylcyclohexane-1-carboxylic acid
CID 120545898
2-methyl-2-(thiophene-3-carbonylamino)cyclohexane-1-carboxylic acid
CID 120545135
2-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]propanoic acid
CID 119187857
2-methyl-2-[(2-methylpyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120545480
1-[4-(oxan-4-yloxy)phenyl]ethanone
CID 61288786
2-methyl-2-[(2-methylfuran-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120545136
3-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]butanoic acid
CID 119170374
2-methyl-4-[[4-(oxan-4-yloxy)benzoyl]amino]benzoic acid
CID 119240450

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]cyclohexane-1-carboxylic acid (CID 120545390) is 2-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]cyclohexane-1-carboxylic acid is CC1(NC(=O)c2ccc(OC3CCOCC3)cc2)CCCCC1C(=O)O.
What is the InChIKey of 2-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is GJNHYHPHQOXTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO5/c1-20(11-3-2-4-17(20)19(23)24)21-18(22)14-5-7-15(8-6-14)26-16-9-12-25-13-10-16/h5-8,16-17H,2-4,9-13H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]cyclohexane-1-carboxylic acid?
2-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 361.44 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120545390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).