3-[2-(diethylamino)-2-hydroxyethyl]-5-(5-methyl-2-pyridinyl)benzoic acid

C19H24N2O3 — CID 67523357

IUPAC3-[2-(diethylamino)-2-hydroxyethyl]-5-(5-methyl-2-pyridinyl)benzoic acid
SMILESCCN(CC)C(O)Cc1cc(C(=O)O)cc(-c2ccc(C)cn2)c1
InChIInChI=1S/C19H24N2O3/c1-4-21(5-2)18(22)10-14-8-15(11-16(9-14)19(23)24)17-7-6-13(3)12-20-17/h6-9,11-12,18,22H,4-5,10H2,1-3H3,(H,23,24)
InChIKeyIDOUPFPXUVEICX-UHFFFAOYSA-N
MW328.41 g/mol
LogP2.96
Rot. Bonds7

About 3-[2-(diethylamino)-2-hydroxyethyl]-5-(5-methyl-2-pyridinyl)benzoic acid

3-[2-(diethylamino)-2-hydroxyethyl]-5-(5-methyl-2-pyridinyl)benzoic acid (PubChem CID 67523357) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is 3-[2-(diethylamino)-2-hydroxyethyl]-5-(5-methyl-2-pyridinyl)benzoic acid.

Molecular Properties

Compound Name3-[2-(diethylamino)-2-hydroxyethyl]-5-(5-methyl-2-pyridinyl)benzoic acid
PubChem CID67523357
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name3-[2-(diethylamino)-2-hydroxyethyl]-5-(5-methyl-2-pyridinyl)benzoic acid
SMILESCCN(CC)C(O)Cc1cc(C(=O)O)cc(-c2ccc(C)cn2)c1
InChIInChI=1S/C19H24N2O3/c1-4-21(5-2)18(22)10-14-8-15(11-16(9-14)19(23)24)17-7-6-13(3)12-20-17/h6-9,11-12,18,22H,4-5,10H2,1-3H3,(H,23,24)
InChIKeyIDOUPFPXUVEICX-UHFFFAOYSA-N
XLogP2.96
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(diethylamino)-2-hydroxyethyl]-5-(5-methyl-2-pyridinyl)benzoic acid?
The IUPAC name of 3-[2-(diethylamino)-2-hydroxyethyl]-5-(5-methyl-2-pyridinyl)benzoic acid (CID 67523357) is 3-[2-(diethylamino)-2-hydroxyethyl]-5-(5-methyl-2-pyridinyl)benzoic acid.
What is the SMILES notation for 3-[2-(diethylamino)-2-hydroxyethyl]-5-(5-methyl-2-pyridinyl)benzoic acid?
The canonical SMILES for 3-[2-(diethylamino)-2-hydroxyethyl]-5-(5-methyl-2-pyridinyl)benzoic acid is CCN(CC)C(O)Cc1cc(C(=O)O)cc(-c2ccc(C)cn2)c1.
What is the InChIKey of 3-[2-(diethylamino)-2-hydroxyethyl]-5-(5-methyl-2-pyridinyl)benzoic acid?
The InChIKey is IDOUPFPXUVEICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-4-21(5-2)18(22)10-14-8-15(11-16(9-14)19(23)24)17-7-6-13(3)12-20-17/h6-9,11-12,18,22H,4-5,10H2,1-3H3,(H,23,24).
What are the key properties of 3-[2-(diethylamino)-2-hydroxyethyl]-5-(5-methyl-2-pyridinyl)benzoic acid?
3-[2-(diethylamino)-2-hydroxyethyl]-5-(5-methyl-2-pyridinyl)benzoic acid has a molecular weight of 328.41 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(diethylamino)-2-hydroxyethyl]-5-(5-methyl-2-pyridinyl)benzoic acid is sourced from PubChem (CID 67523357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).