4-[3-[3-(1,3-benzoxazol-2-yl)propylamino]propoxy]benzoic acid

C20H22N2O4 — CID 69381398

IUPAC4-[3-[3-(1,3-benzoxazol-2-yl)propylamino]propoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCCNCCCc2nc3ccccc3o2)cc1
InChIInChI=1S/C20H22N2O4/c23-20(24)15-8-10-16(11-9-15)25-14-4-13-21-12-3-7-19-22-17-5-1-2-6-18(17)26-19/h1-2,5-6,8-11,21H,3-4,7,12-14H2,(H,23,24)
InChIKeyGUHORTOHUHJZFD-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.52
Rot. Bonds10

About 4-[3-[3-(1,3-benzoxazol-2-yl)propylamino]propoxy]benzoic acid

4-[3-[3-(1,3-benzoxazol-2-yl)propylamino]propoxy]benzoic acid (PubChem CID 69381398) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-[3-[3-(1,3-benzoxazol-2-yl)propylamino]propoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-[3-(1,3-benzoxazol-2-yl)propylamino]propoxy]benzoic acid
PubChem CID69381398
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name4-[3-[3-(1,3-benzoxazol-2-yl)propylamino]propoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCCNCCCc2nc3ccccc3o2)cc1
InChIInChI=1S/C20H22N2O4/c23-20(24)15-8-10-16(11-9-15)25-14-4-13-21-12-3-7-19-22-17-5-1-2-6-18(17)26-19/h1-2,5-6,8-11,21H,3-4,7,12-14H2,(H,23,24)
InChIKeyGUHORTOHUHJZFD-UHFFFAOYSA-N
XLogP3.52
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-phenoxypropyl)-1,3-benzoxazole-5-carboxylic acid
CID 83970969
4-(1,3-benzoxazol-2-yl)-N-[2-(4-tert-butylphenoxy)ethyl]butanamide
CID 39278562
N-(1,3-benzoxazol-2-ylmethyl)-2-phenoxyethanamine
CID 68835192
N-[3-(1,3-benzoxazol-2-yl)propyl]formamide
CID 87717717
2-[3-oxo-3-[4-(5-phenylpentoxy)phenyl]propyl]-1,3-benzoxazole-6-carboxylic acid
CID 70187931
4-(1,3-benzoxazol-2-yl)-N-[2-(3-methoxyphenoxy)ethyl]butanamide
CID 100511083
2-[4-[5-(1,3-benzoxazol-2-yl)pentylamino]butylsulfanyl]benzoic acid
CID 69381787
3-(1,3-benzoxazol-2-yl)-N-[2-(3,4-dimethylphenoxy)ethyl]propanamide
CID 100510603
4-[2-(butylamino)ethoxy]benzoic acid
CID 103232655
6-(1,3-benzoxazol-2-yl)hexanoic acid
CID 18979147
4-(1,3-benzoxazol-2-yl)-N-[2-(2-chlorophenoxy)ethyl]butanamide
CID 100511008
3-(1,3-benzoxazol-2-yl)propanoic acid
CID 2474218

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(1,3-benzoxazol-2-yl)propylamino]propoxy]benzoic acid?
The IUPAC name of 4-[3-[3-(1,3-benzoxazol-2-yl)propylamino]propoxy]benzoic acid (CID 69381398) is 4-[3-[3-(1,3-benzoxazol-2-yl)propylamino]propoxy]benzoic acid.
What is the SMILES notation for 4-[3-[3-(1,3-benzoxazol-2-yl)propylamino]propoxy]benzoic acid?
The canonical SMILES for 4-[3-[3-(1,3-benzoxazol-2-yl)propylamino]propoxy]benzoic acid is O=C(O)c1ccc(OCCCNCCCc2nc3ccccc3o2)cc1.
What is the InChIKey of 4-[3-[3-(1,3-benzoxazol-2-yl)propylamino]propoxy]benzoic acid?
The InChIKey is GUHORTOHUHJZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c23-20(24)15-8-10-16(11-9-15)25-14-4-13-21-12-3-7-19-22-17-5-1-2-6-18(17)26-19/h1-2,5-6,8-11,21H,3-4,7,12-14H2,(H,23,24).
What are the key properties of 4-[3-[3-(1,3-benzoxazol-2-yl)propylamino]propoxy]benzoic acid?
4-[3-[3-(1,3-benzoxazol-2-yl)propylamino]propoxy]benzoic acid has a molecular weight of 354.41 g/mol, XLogP of 3.52, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(1,3-benzoxazol-2-yl)propylamino]propoxy]benzoic acid is sourced from PubChem (CID 69381398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).