2,3-dimethyl-5-(oxan-3-ylcarbamoylamino)benzoic acid

C15H20N2O4 — CID 63361645

IUPAC2,3-dimethyl-5-(oxan-3-ylcarbamoylamino)benzoic acid
SMILESCc1cc(NC(=O)NC2CCCOC2)cc(C(=O)O)c1C
InChIInChI=1S/C15H20N2O4/c1-9-6-12(7-13(10(9)2)14(18)19)17-15(20)16-11-4-3-5-21-8-11/h6-7,11H,3-5,8H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyAYJGWXVONBSUAB-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.30
Rot. Bonds3

About 2,3-dimethyl-5-(oxan-3-ylcarbamoylamino)benzoic acid

2,3-dimethyl-5-(oxan-3-ylcarbamoylamino)benzoic acid (PubChem CID 63361645) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 2,3-dimethyl-5-(oxan-3-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2,3-dimethyl-5-(oxan-3-ylcarbamoylamino)benzoic acid
PubChem CID63361645
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name2,3-dimethyl-5-(oxan-3-ylcarbamoylamino)benzoic acid
SMILESCc1cc(NC(=O)NC2CCCOC2)cc(C(=O)O)c1C
InChIInChI=1S/C15H20N2O4/c1-9-6-12(7-13(10(9)2)14(18)19)17-15(20)16-11-4-3-5-21-8-11/h6-7,11H,3-5,8H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyAYJGWXVONBSUAB-UHFFFAOYSA-N
XLogP2.30
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-difluoro-2-(oxan-3-ylcarbamoylamino)benzoic acid
CID 63361376
2,3-dimethyl-5-[(2-methylcyclopentyl)carbamoylamino]benzoic acid
CID 63279593
5-[[2-(cyclopentylamino)acetyl]amino]-2,3-dimethylbenzoic acid
CID 63020173
2-bromo-5-(oxolan-3-ylcarbamoylamino)benzoic acid
CID 115295933
5-(cyclopropylmethylcarbamoylamino)-2,3-dimethylbenzoic acid
CID 63023487
2,3-dimethyl-5-(propan-2-ylcarbamoylamino)benzoic acid
CID 63021042
2-fluoro-4-(oxolan-3-ylcarbamoylamino)benzoic acid
CID 107793067
1-[3-(1-hydroxyethyl)phenyl]-3-(oxan-3-yl)urea
CID 63361993
5-acetamido-2,3-dimethylbenzoic acid
CID 63020849
oxan-3-ylcarbamic acid
CID 68631624
[(3S)-oxan-3-yl]carbamic acid
CID 141364908
2,3-dimethyl-5-(thiane-2-carbonylamino)benzoic acid
CID 80594176

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5-(oxan-3-ylcarbamoylamino)benzoic acid?
The IUPAC name of 2,3-dimethyl-5-(oxan-3-ylcarbamoylamino)benzoic acid (CID 63361645) is 2,3-dimethyl-5-(oxan-3-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2,3-dimethyl-5-(oxan-3-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 2,3-dimethyl-5-(oxan-3-ylcarbamoylamino)benzoic acid is Cc1cc(NC(=O)NC2CCCOC2)cc(C(=O)O)c1C.
What is the InChIKey of 2,3-dimethyl-5-(oxan-3-ylcarbamoylamino)benzoic acid?
The InChIKey is AYJGWXVONBSUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-9-6-12(7-13(10(9)2)14(18)19)17-15(20)16-11-4-3-5-21-8-11/h6-7,11H,3-5,8H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2,3-dimethyl-5-(oxan-3-ylcarbamoylamino)benzoic acid?
2,3-dimethyl-5-(oxan-3-ylcarbamoylamino)benzoic acid has a molecular weight of 292.34 g/mol, XLogP of 2.30, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-(oxan-3-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 63361645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).