4-[3-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]propoxy]benzoic acid

C19H28N2O3 — CID 91828422

IUPAC4-[3-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]propoxy]benzoic acid
SMILESCC1CCCCN1C1CN(CCCOc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C19H28N2O3/c1-15-5-2-3-11-21(15)17-13-20(14-17)10-4-12-24-18-8-6-16(7-9-18)19(22)23/h6-9,15,17H,2-5,10-14H2,1H3,(H,22,23)
InChIKeyWUHIMYDMEWUENY-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.71
Rot. Bonds7

About 4-[3-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]propoxy]benzoic acid

4-[3-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]propoxy]benzoic acid (PubChem CID 91828422) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 4-[3-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]propoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]propoxy]benzoic acid
PubChem CID91828422
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name4-[3-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]propoxy]benzoic acid
SMILESCC1CCCCN1C1CN(CCCOc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C19H28N2O3/c1-15-5-2-3-11-21(15)17-13-20(14-17)10-4-12-24-18-8-6-16(7-9-18)19(22)23/h6-9,15,17H,2-5,10-14H2,1H3,(H,22,23)
InChIKeyWUHIMYDMEWUENY-UHFFFAOYSA-N
XLogP2.71
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[3-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzoic acid
CID 64582622
1-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]ethanone
CID 7067763
4-[3-(4-aminopiperidin-1-yl)propoxy]benzoic acid
CID 129300145
4-[3-(4,4-dimethylpiperidin-1-yl)propoxy]benzoic acid
CID 63074580
(2S)-1-[1-[[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]azetidin-3-yl]-2-methylpiperidine
CID 95714151
4-[3-[3-(trifluoromethyl)piperidin-1-yl]propoxy]benzoic acid
CID 166176353
ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809
methyl 4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]benzoate
CID 23150262
4-[3-[(1R,5R)-6-azabicyclo[3.2.0]heptan-6-yl]propoxy]benzoic acid
CID 67236243
[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-(azepan-1-yl)methanone
CID 69067342
1-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]butoxy]phenyl]ethanone
CID 7380050
1-[4-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propoxy]phenyl]ethanone
CID 7380535

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]propoxy]benzoic acid?
The IUPAC name of 4-[3-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]propoxy]benzoic acid (CID 91828422) is 4-[3-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]propoxy]benzoic acid.
What is the SMILES notation for 4-[3-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]propoxy]benzoic acid?
The canonical SMILES for 4-[3-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]propoxy]benzoic acid is CC1CCCCN1C1CN(CCCOc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[3-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]propoxy]benzoic acid?
The InChIKey is WUHIMYDMEWUENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-15-5-2-3-11-21(15)17-13-20(14-17)10-4-12-24-18-8-6-16(7-9-18)19(22)23/h6-9,15,17H,2-5,10-14H2,1H3,(H,22,23).
What are the key properties of 4-[3-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]propoxy]benzoic acid?
4-[3-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]propoxy]benzoic acid has a molecular weight of 332.44 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]propoxy]benzoic acid is sourced from PubChem (CID 91828422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).