2-amino-6-[(3-ethoxypiperidin-1-yl)methyl]benzoic acid

C15H22N2O3 — CID 104824515

IUPAC2-amino-6-[(3-ethoxypiperidin-1-yl)methyl]benzoic acid
SMILESCCOC1CCCN(Cc2cccc(N)c2C(=O)O)C1
InChIInChI=1S/C15H22N2O3/c1-2-20-12-6-4-8-17(10-12)9-11-5-3-7-13(16)14(11)15(18)19/h3,5,7,12H,2,4,6,8-10,16H2,1H3,(H,18,19)
InChIKeyMPFNLVVAIJJSTO-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.97
Rot. Bonds5

About 2-amino-6-[(3-ethoxypiperidin-1-yl)methyl]benzoic acid

2-amino-6-[(3-ethoxypiperidin-1-yl)methyl]benzoic acid (PubChem CID 104824515) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-amino-6-[(3-ethoxypiperidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-amino-6-[(3-ethoxypiperidin-1-yl)methyl]benzoic acid
PubChem CID104824515
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-amino-6-[(3-ethoxypiperidin-1-yl)methyl]benzoic acid
SMILESCCOC1CCCN(Cc2cccc(N)c2C(=O)O)C1
InChIInChI=1S/C15H22N2O3/c1-2-20-12-6-4-8-17(10-12)9-11-5-3-7-13(16)14(11)15(18)19/h3,5,7,12H,2,4,6,8-10,16H2,1H3,(H,18,19)
InChIKeyMPFNLVVAIJJSTO-UHFFFAOYSA-N
XLogP1.97
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-[(3-carbamoylpiperidin-1-yl)methyl]benzoic acid
CID 104824237
2-amino-6-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 104824862
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-6-aminobenzoic acid
CID 104824795
2-amino-6-[(3,4-dimethoxypyrrolidin-1-yl)methyl]benzoic acid
CID 103531128
2-amino-6-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 104824671
methyl 2-amino-6-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzoate
CID 106585977
3-[(3-ethoxypiperidin-1-yl)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116507
2-amino-6-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]benzoic acid
CID 104824853
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-6-aminobenzoic acid
CID 104824402
2-amino-6-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]benzoic acid
CID 104824818
2-amino-6-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzoic acid
CID 104824812
5-[(3-ethoxypiperidin-1-yl)methyl]-2-methoxyaniline
CID 54985085

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(3-ethoxypiperidin-1-yl)methyl]benzoic acid?
The IUPAC name of 2-amino-6-[(3-ethoxypiperidin-1-yl)methyl]benzoic acid (CID 104824515) is 2-amino-6-[(3-ethoxypiperidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 2-amino-6-[(3-ethoxypiperidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 2-amino-6-[(3-ethoxypiperidin-1-yl)methyl]benzoic acid is CCOC1CCCN(Cc2cccc(N)c2C(=O)O)C1.
What is the InChIKey of 2-amino-6-[(3-ethoxypiperidin-1-yl)methyl]benzoic acid?
The InChIKey is MPFNLVVAIJJSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-2-20-12-6-4-8-17(10-12)9-11-5-3-7-13(16)14(11)15(18)19/h3,5,7,12H,2,4,6,8-10,16H2,1H3,(H,18,19).
What are the key properties of 2-amino-6-[(3-ethoxypiperidin-1-yl)methyl]benzoic acid?
2-amino-6-[(3-ethoxypiperidin-1-yl)methyl]benzoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(3-ethoxypiperidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 104824515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).