2-[2-[(1-methylpiperidin-3-yl)methylamino]ethoxy]benzoic acid

C16H24N2O3 — CID 103244398

IUPAC2-[2-[(1-methylpiperidin-3-yl)methylamino]ethoxy]benzoic acid
SMILESCN1CCCC(CNCCOc2ccccc2C(=O)O)C1
InChIInChI=1S/C16H24N2O3/c1-18-9-4-5-13(12-18)11-17-8-10-21-15-7-3-2-6-14(15)16(19)20/h2-3,6-7,13,17H,4-5,8-12H2,1H3,(H,19,20)
InChIKeyUDKAZYFLINAHKG-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.70
Rot. Bonds7

About 2-[2-[(1-methylpiperidin-3-yl)methylamino]ethoxy]benzoic acid

2-[2-[(1-methylpiperidin-3-yl)methylamino]ethoxy]benzoic acid (PubChem CID 103244398) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-[2-[(1-methylpiperidin-3-yl)methylamino]ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[(1-methylpiperidin-3-yl)methylamino]ethoxy]benzoic acid
PubChem CID103244398
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name2-[2-[(1-methylpiperidin-3-yl)methylamino]ethoxy]benzoic acid
SMILESCN1CCCC(CNCCOc2ccccc2C(=O)O)C1
InChIInChI=1S/C16H24N2O3/c1-18-9-4-5-13(12-18)11-17-8-10-21-15-7-3-2-6-14(15)16(19)20/h2-3,6-7,13,17H,4-5,8-12H2,1H3,(H,19,20)
InChIKeyUDKAZYFLINAHKG-UHFFFAOYSA-N
XLogP1.70
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.70
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-[[(3R)-1-methylpiperidin-3-yl]methyl]-2-propoxybenzamide
CID 95210574
2-[2-(2-cyclopentylethylamino)ethoxy]benzoic acid
CID 103240030
2-[2-(oxan-4-ylmethylamino)ethoxy]benzoic acid
CID 103250909
4-[2-[(1-methylpiperidin-3-yl)methylamino]ethoxy]benzoic acid
CID 103244391
2-[2-[(2-methylcyclopentyl)methylamino]ethoxy]benzoic acid
CID 107419482
2-[2-[(2-hydroxycyclopentyl)methylamino]ethoxy]benzoic acid
CID 103255159
2-[2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]ethoxy]benzoic acid
CID 103256335
2-[2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethoxy]benzoic acid
CID 103239179
2-[2-(2-bicyclo[2.2.1]heptanylmethylamino)ethoxy]benzoic acid
CID 103250950
2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzoic acid
CID 40801831
2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]benzoic acid
CID 170367933
2-[2-(3-methoxypropylamino)ethoxy]benzoic acid
CID 103237137

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-methylpiperidin-3-yl)methylamino]ethoxy]benzoic acid?
The IUPAC name of 2-[2-[(1-methylpiperidin-3-yl)methylamino]ethoxy]benzoic acid (CID 103244398) is 2-[2-[(1-methylpiperidin-3-yl)methylamino]ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-[(1-methylpiperidin-3-yl)methylamino]ethoxy]benzoic acid?
The canonical SMILES for 2-[2-[(1-methylpiperidin-3-yl)methylamino]ethoxy]benzoic acid is CN1CCCC(CNCCOc2ccccc2C(=O)O)C1.
What is the InChIKey of 2-[2-[(1-methylpiperidin-3-yl)methylamino]ethoxy]benzoic acid?
The InChIKey is UDKAZYFLINAHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-18-9-4-5-13(12-18)11-17-8-10-21-15-7-3-2-6-14(15)16(19)20/h2-3,6-7,13,17H,4-5,8-12H2,1H3,(H,19,20).
What are the key properties of 2-[2-[(1-methylpiperidin-3-yl)methylamino]ethoxy]benzoic acid?
2-[2-[(1-methylpiperidin-3-yl)methylamino]ethoxy]benzoic acid has a molecular weight of 292.38 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-methylpiperidin-3-yl)methylamino]ethoxy]benzoic acid is sourced from PubChem (CID 103244398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).