2-[3-[1,3-benzoxazol-2-yl(propyl)amino]propoxy]benzoic acid

C20H22N2O4 — CID 58678491

IUPAC2-[3-[1,3-benzoxazol-2-yl(propyl)amino]propoxy]benzoic acid
SMILESCCCN(CCCOc1ccccc1C(=O)O)c1nc2ccccc2o1
InChIInChI=1S/C20H22N2O4/c1-2-12-22(20-21-16-9-4-6-11-18(16)26-20)13-7-14-25-17-10-5-3-8-15(17)19(23)24/h3-6,8-11H,2,7,12-14H2,1H3,(H,23,24)
InChIKeyGGRTXXQZZMGOQM-UHFFFAOYSA-N
MW354.41 g/mol
LogP4.21
Rot. Bonds9

About 2-[3-[1,3-benzoxazol-2-yl(propyl)amino]propoxy]benzoic acid

2-[3-[1,3-benzoxazol-2-yl(propyl)amino]propoxy]benzoic acid (PubChem CID 58678491) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-[3-[1,3-benzoxazol-2-yl(propyl)amino]propoxy]benzoic acid.

Molecular Properties

Compound Name2-[3-[1,3-benzoxazol-2-yl(propyl)amino]propoxy]benzoic acid
PubChem CID58678491
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name2-[3-[1,3-benzoxazol-2-yl(propyl)amino]propoxy]benzoic acid
SMILESCCCN(CCCOc1ccccc1C(=O)O)c1nc2ccccc2o1
InChIInChI=1S/C20H22N2O4/c1-2-12-22(20-21-16-9-4-6-11-18(16)26-20)13-7-14-25-17-10-5-3-8-15(17)19(23)24/h3-6,8-11H,2,7,12-14H2,1H3,(H,23,24)
InChIKeyGGRTXXQZZMGOQM-UHFFFAOYSA-N
XLogP4.21
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[1,3-benzoxazol-2-yl(heptyl)amino]pentylsulfanyl]benzoic acid
CID 143267998
2-(1,3-benzoxazol-2-ylmethoxy)benzoic acid
CID 43214774
2-butoxybenzoic acid;carbonic acid
CID 137455653
2-[3-[3-(dimethylamino)propyl-methylamino]propoxy]benzoic acid
CID 63726897
2-pentoxybenzoic acid;hydrochloride
CID 70416265
3-[3-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]propoxy]benzoic acid
CID 11612434
2-[3-[3-[1,3-benzoxazol-2-yl(heptyl)amino]propyl]phenoxy]-2-methylpropanoic acid
CID 18766460
4-[3-[1,3-benzoxazol-2-yl-[(4-chlorophenyl)methyl]amino]propoxy]benzoic acid
CID 58678501
2-nonoxybenzoic acid;zinc
CID 70396181
2-dodecoxybenzoic acid;nickel
CID 87443191
calcium;2-hexadecoxybenzoic acid;hydride
CID 173426862
2-[3-[methyl-(1-methylpiperidin-4-yl)amino]propoxy]benzoic acid
CID 22683833

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1,3-benzoxazol-2-yl(propyl)amino]propoxy]benzoic acid?
The IUPAC name of 2-[3-[1,3-benzoxazol-2-yl(propyl)amino]propoxy]benzoic acid (CID 58678491) is 2-[3-[1,3-benzoxazol-2-yl(propyl)amino]propoxy]benzoic acid.
What is the SMILES notation for 2-[3-[1,3-benzoxazol-2-yl(propyl)amino]propoxy]benzoic acid?
The canonical SMILES for 2-[3-[1,3-benzoxazol-2-yl(propyl)amino]propoxy]benzoic acid is CCCN(CCCOc1ccccc1C(=O)O)c1nc2ccccc2o1.
What is the InChIKey of 2-[3-[1,3-benzoxazol-2-yl(propyl)amino]propoxy]benzoic acid?
The InChIKey is GGRTXXQZZMGOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-2-12-22(20-21-16-9-4-6-11-18(16)26-20)13-7-14-25-17-10-5-3-8-15(17)19(23)24/h3-6,8-11H,2,7,12-14H2,1H3,(H,23,24).
What are the key properties of 2-[3-[1,3-benzoxazol-2-yl(propyl)amino]propoxy]benzoic acid?
2-[3-[1,3-benzoxazol-2-yl(propyl)amino]propoxy]benzoic acid has a molecular weight of 354.41 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1,3-benzoxazol-2-yl(propyl)amino]propoxy]benzoic acid is sourced from PubChem (CID 58678491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).