2,4-dimethyl-5-[3-(oxan-4-yloxy)propanoylamino]benzoic acid

C17H23NO5 — CID 120538249

IUPAC2,4-dimethyl-5-[3-(oxan-4-yloxy)propanoylamino]benzoic acid
SMILESCc1cc(C)c(C(=O)O)cc1NC(=O)CCOC1CCOCC1
InChIInChI=1S/C17H23NO5/c1-11-9-12(2)15(10-14(11)17(20)21)18-16(19)5-8-23-13-3-6-22-7-4-13/h9-10,13H,3-8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyZFWJHKLEOPGBLB-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.53
Rot. Bonds6

About 2,4-dimethyl-5-[3-(oxan-4-yloxy)propanoylamino]benzoic acid

2,4-dimethyl-5-[3-(oxan-4-yloxy)propanoylamino]benzoic acid (PubChem CID 120538249) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 2,4-dimethyl-5-[3-(oxan-4-yloxy)propanoylamino]benzoic acid.

Molecular Properties

Compound Name2,4-dimethyl-5-[3-(oxan-4-yloxy)propanoylamino]benzoic acid
PubChem CID120538249
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name2,4-dimethyl-5-[3-(oxan-4-yloxy)propanoylamino]benzoic acid
SMILESCc1cc(C)c(C(=O)O)cc1NC(=O)CCOC1CCOCC1
InChIInChI=1S/C17H23NO5/c1-11-9-12(2)15(10-14(11)17(20)21)18-16(19)5-8-23-13-3-6-22-7-4-13/h9-10,13H,3-8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyZFWJHKLEOPGBLB-UHFFFAOYSA-N
XLogP2.53
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-amino-2-methoxyphenyl)-3-(oxan-4-yloxy)propanamide
CID 61286331
4-[[3-(oxan-4-yloxy)propanoylamino]methyl]benzoic acid
CID 119353332
N-(5-amino-2-methylphenyl)-3-cyclobutyloxypropanamide
CID 62116315
N-(4-amino-2-methylphenyl)-2-(oxan-4-yloxy)acetamide
CID 61289356
2-[3-(oxan-4-yloxy)propanoylamino]propanoic acid
CID 119348600
(2S)-2-[3-(oxan-4-yloxy)propanoylamino]propanoic acid
CID 119943226
2,4-dimethyl-5-(thiane-4-carbonylamino)benzoic acid
CID 120538229
5-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-2,4-dimethylbenzoic acid
CID 120689942
3-[2-[3-(oxan-4-yloxy)propanoylamino]ethyl]benzoic acid
CID 120535508
2-(4-bromophenyl)-2-[3-(oxan-4-yloxy)propanoylamino]acetic acid
CID 120518154
N-[3-(4,5-dimethyl-1H-imidazol-2-yl)phenyl]-3-(oxan-4-yloxy)propanamide
CID 75425157
(2S)-2-[3-(oxan-4-yloxy)propanoylamino]-2-phenylacetic acid
CID 119372344

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[3-(oxan-4-yloxy)propanoylamino]benzoic acid?
The IUPAC name of 2,4-dimethyl-5-[3-(oxan-4-yloxy)propanoylamino]benzoic acid (CID 120538249) is 2,4-dimethyl-5-[3-(oxan-4-yloxy)propanoylamino]benzoic acid.
What is the SMILES notation for 2,4-dimethyl-5-[3-(oxan-4-yloxy)propanoylamino]benzoic acid?
The canonical SMILES for 2,4-dimethyl-5-[3-(oxan-4-yloxy)propanoylamino]benzoic acid is Cc1cc(C)c(C(=O)O)cc1NC(=O)CCOC1CCOCC1.
What is the InChIKey of 2,4-dimethyl-5-[3-(oxan-4-yloxy)propanoylamino]benzoic acid?
The InChIKey is ZFWJHKLEOPGBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-11-9-12(2)15(10-14(11)17(20)21)18-16(19)5-8-23-13-3-6-22-7-4-13/h9-10,13H,3-8H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2,4-dimethyl-5-[3-(oxan-4-yloxy)propanoylamino]benzoic acid?
2,4-dimethyl-5-[3-(oxan-4-yloxy)propanoylamino]benzoic acid has a molecular weight of 321.37 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[3-(oxan-4-yloxy)propanoylamino]benzoic acid is sourced from PubChem (CID 120538249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).