3-[2-[cyclobutyl(3-hydroxypropyl)amino]ethoxy]benzoic acid

C16H23NO4 — CID 102863854

IUPAC3-[2-[cyclobutyl(3-hydroxypropyl)amino]ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCN(CCCO)C2CCC2)c1
InChIInChI=1S/C16H23NO4/c18-10-3-8-17(14-5-2-6-14)9-11-21-15-7-1-4-13(12-15)16(19)20/h1,4,7,12,14,18H,2-3,5-6,8-11H2,(H,19,20)
InChIKeyLRAYIYRRMIOCEF-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.00
Rot. Bonds9

About 3-[2-[cyclobutyl(3-hydroxypropyl)amino]ethoxy]benzoic acid

3-[2-[cyclobutyl(3-hydroxypropyl)amino]ethoxy]benzoic acid (PubChem CID 102863854) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-[2-[cyclobutyl(3-hydroxypropyl)amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[cyclobutyl(3-hydroxypropyl)amino]ethoxy]benzoic acid
PubChem CID102863854
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name3-[2-[cyclobutyl(3-hydroxypropyl)amino]ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCN(CCCO)C2CCC2)c1
InChIInChI=1S/C16H23NO4/c18-10-3-8-17(14-5-2-6-14)9-11-21-15-7-1-4-13(12-15)16(19)20/h1,4,7,12,14,18H,2-3,5-6,8-11H2,(H,19,20)
InChIKeyLRAYIYRRMIOCEF-UHFFFAOYSA-N
XLogP2.00
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[cyclopentyl(ethyl)amino]propoxy]benzoic acid
CID 63066891
3-[2-[cyclohexyl(methyl)amino]ethoxy]benzoic acid
CID 22680674
3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid
CID 86096219
3-[3-[cyclobutylmethyl(methyl)amino]propoxy]benzoic acid
CID 63073190
3-[2-[4-(aminomethyl)phenoxy]ethyl-cyclobutylamino]propan-1-ol
CID 102860586
4-[2-[butyl(cyclopropyl)amino]ethoxy]benzoic acid
CID 61441620
3-[3-[cyclobutyl(2-hydroxyethyl)amino]propoxy]benzonitrile
CID 102676503
3-[3-[2-hydroxyethyl(methyl)amino]propoxy]benzoic acid
CID 20987555
3-[3-(3-hydroxypropylsulfanyl)propoxy]benzoic acid
CID 66127273
2-[cyclohexyl-[3-(3-methylphenoxy)propyl]amino]ethanol
CID 60696695
3-[3-(cyclopropylmethoxy)propoxy]benzoic acid
CID 55180706
3-(3-cyclopentylsulfanylpropoxy)benzoic acid
CID 63115754

Frequently Asked Questions

What is the IUPAC name of 3-[2-[cyclobutyl(3-hydroxypropyl)amino]ethoxy]benzoic acid?
The IUPAC name of 3-[2-[cyclobutyl(3-hydroxypropyl)amino]ethoxy]benzoic acid (CID 102863854) is 3-[2-[cyclobutyl(3-hydroxypropyl)amino]ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-[cyclobutyl(3-hydroxypropyl)amino]ethoxy]benzoic acid?
The canonical SMILES for 3-[2-[cyclobutyl(3-hydroxypropyl)amino]ethoxy]benzoic acid is O=C(O)c1cccc(OCCN(CCCO)C2CCC2)c1.
What is the InChIKey of 3-[2-[cyclobutyl(3-hydroxypropyl)amino]ethoxy]benzoic acid?
The InChIKey is LRAYIYRRMIOCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c18-10-3-8-17(14-5-2-6-14)9-11-21-15-7-1-4-13(12-15)16(19)20/h1,4,7,12,14,18H,2-3,5-6,8-11H2,(H,19,20).
What are the key properties of 3-[2-[cyclobutyl(3-hydroxypropyl)amino]ethoxy]benzoic acid?
3-[2-[cyclobutyl(3-hydroxypropyl)amino]ethoxy]benzoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[cyclobutyl(3-hydroxypropyl)amino]ethoxy]benzoic acid is sourced from PubChem (CID 102863854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).