3-[2-[(2,6-dimethylpiperidin-1-yl)amino]ethoxy]benzoic acid

C16H24N2O3 — CID 103261089

IUPAC3-[2-[(2,6-dimethylpiperidin-1-yl)amino]ethoxy]benzoic acid
SMILESCC1CCCC(C)N1NCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C16H24N2O3/c1-12-5-3-6-13(2)18(12)17-9-10-21-15-8-4-7-14(11-15)16(19)20/h4,7-8,11-13,17H,3,5-6,9-10H2,1-2H3,(H,19,20)
InChIKeyOPTGEDYBNNZOBM-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.53
Rot. Bonds6

About 3-[2-[(2,6-dimethylpiperidin-1-yl)amino]ethoxy]benzoic acid

3-[2-[(2,6-dimethylpiperidin-1-yl)amino]ethoxy]benzoic acid (PubChem CID 103261089) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[2-[(2,6-dimethylpiperidin-1-yl)amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[(2,6-dimethylpiperidin-1-yl)amino]ethoxy]benzoic acid
PubChem CID103261089
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-[2-[(2,6-dimethylpiperidin-1-yl)amino]ethoxy]benzoic acid
SMILESCC1CCCC(C)N1NCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C16H24N2O3/c1-12-5-3-6-13(2)18(12)17-9-10-21-15-8-4-7-14(11-15)16(19)20/h4,7-8,11-13,17H,3,5-6,9-10H2,1-2H3,(H,19,20)
InChIKeyOPTGEDYBNNZOBM-UHFFFAOYSA-N
XLogP2.53
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-bromophenoxy)ethyl]-2,6-dimethylpiperidin-1-amine
CID 83021328
3-[2-[(4-methylcyclohexyl)amino]ethoxy]benzoic acid
CID 103233999
3-[2-[(2-hydroxycyclohexyl)amino]ethoxy]benzoic acid
CID 103249841
3-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoic acid
CID 16769713
3-[2-[(3-hydroxycyclobutyl)amino]ethoxy]benzoic acid
CID 103255893
3-[2-[(3-methoxycyclobutyl)amino]ethoxy]benzoic acid
CID 114120000
3-[2-[[(1S)-1-cyclopentylethyl]amino]ethoxy]benzoic acid
CID 103259942
3-[2-[(2,2,3,3-tetramethylcyclopropyl)amino]ethoxy]benzoic acid
CID 103256699
3-[2-[[(3R)-thian-3-yl]amino]ethoxy]benzoic acid
CID 124681406
3-[2-[[(2R)-1-methylazepane-2-carbonyl]amino]ethoxy]benzoic acid
CID 124755901
3-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoic acid
CID 102823660
3-[2-[[(2R)-2-cyclohexyl-2-hydroxyacetyl]amino]ethoxy]benzoic acid
CID 91776870

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2,6-dimethylpiperidin-1-yl)amino]ethoxy]benzoic acid?
The IUPAC name of 3-[2-[(2,6-dimethylpiperidin-1-yl)amino]ethoxy]benzoic acid (CID 103261089) is 3-[2-[(2,6-dimethylpiperidin-1-yl)amino]ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-[(2,6-dimethylpiperidin-1-yl)amino]ethoxy]benzoic acid?
The canonical SMILES for 3-[2-[(2,6-dimethylpiperidin-1-yl)amino]ethoxy]benzoic acid is CC1CCCC(C)N1NCCOc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[(2,6-dimethylpiperidin-1-yl)amino]ethoxy]benzoic acid?
The InChIKey is OPTGEDYBNNZOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-12-5-3-6-13(2)18(12)17-9-10-21-15-8-4-7-14(11-15)16(19)20/h4,7-8,11-13,17H,3,5-6,9-10H2,1-2H3,(H,19,20).
What are the key properties of 3-[2-[(2,6-dimethylpiperidin-1-yl)amino]ethoxy]benzoic acid?
3-[2-[(2,6-dimethylpiperidin-1-yl)amino]ethoxy]benzoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2,6-dimethylpiperidin-1-yl)amino]ethoxy]benzoic acid is sourced from PubChem (CID 103261089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).