4-[[3-(oxan-4-yloxy)propanoylamino]methyl]benzoic acid

C16H21NO5 — CID 119353332

IUPAC4-[[3-(oxan-4-yloxy)propanoylamino]methyl]benzoic acid
SMILESO=C(CCOC1CCOCC1)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H21NO5/c18-15(7-10-22-14-5-8-21-9-6-14)17-11-12-1-3-13(4-2-12)16(19)20/h1-4,14H,5-11H2,(H,17,18)(H,19,20)
InChIKeyRANBUHSCGZMJKO-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.59
Rot. Bonds7

About 4-[[3-(oxan-4-yloxy)propanoylamino]methyl]benzoic acid

4-[[3-(oxan-4-yloxy)propanoylamino]methyl]benzoic acid (PubChem CID 119353332) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-[[3-(oxan-4-yloxy)propanoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-(oxan-4-yloxy)propanoylamino]methyl]benzoic acid
PubChem CID119353332
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name4-[[3-(oxan-4-yloxy)propanoylamino]methyl]benzoic acid
SMILESO=C(CCOC1CCOCC1)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H21NO5/c18-15(7-10-22-14-5-8-21-9-6-14)17-11-12-1-3-13(4-2-12)16(19)20/h1-4,14H,5-11H2,(H,17,18)(H,19,20)
InChIKeyRANBUHSCGZMJKO-UHFFFAOYSA-N
XLogP1.59
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[4-(oxan-4-yloxymethyl)phenyl]methylamino]methyl]benzoic acid
CID 122032102
3-[2-[3-(oxan-4-yloxy)propanoylamino]ethyl]benzoic acid
CID 120535508
4-[[3-(oxolan-3-yl)propanoylamino]methyl]benzoic acid
CID 119353374
4-[[[2-(oxan-4-yloxymethyl)benzoyl]amino]methyl]benzoic acid
CID 119353331
2-methyl-3-[3-(oxan-4-yloxy)propanoylamino]-2-phenylpropanoic acid
CID 120700725
4-[(oxan-4-ylamino)methyl]benzoic acid
CID 55049124
4-[(2-cyclopentyloxyethylamino)methyl]benzoic acid
CID 63826606
4-[(4-cyclopentylbutanoylamino)methyl]benzoic acid
CID 119165577
3-piperidin-4-yloxy-N-(pyridin-4-ylmethyl)propanamide
CID 63875784
(2S)-2-[3-(oxan-4-yloxy)propanoylamino]-2-phenylacetic acid
CID 119372344
4-[[[methyl(oxan-4-ylmethyl)carbamoyl]amino]methyl]benzoic acid
CID 119068665
2,4-dimethyl-5-[3-(oxan-4-yloxy)propanoylamino]benzoic acid
CID 120538249

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(oxan-4-yloxy)propanoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[3-(oxan-4-yloxy)propanoylamino]methyl]benzoic acid (CID 119353332) is 4-[[3-(oxan-4-yloxy)propanoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-(oxan-4-yloxy)propanoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[3-(oxan-4-yloxy)propanoylamino]methyl]benzoic acid is O=C(CCOC1CCOCC1)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[3-(oxan-4-yloxy)propanoylamino]methyl]benzoic acid?
The InChIKey is RANBUHSCGZMJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c18-15(7-10-22-14-5-8-21-9-6-14)17-11-12-1-3-13(4-2-12)16(19)20/h1-4,14H,5-11H2,(H,17,18)(H,19,20).
What are the key properties of 4-[[3-(oxan-4-yloxy)propanoylamino]methyl]benzoic acid?
4-[[3-(oxan-4-yloxy)propanoylamino]methyl]benzoic acid has a molecular weight of 307.35 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(oxan-4-yloxy)propanoylamino]methyl]benzoic acid is sourced from PubChem (CID 119353332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).