4-[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]benzoic acid

C16H18N2O3 — CID 18617461

IUPAC4-[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]benzoic acid
SMILESCN(C)CCn1cc(-c2ccc(C(=O)O)cc2)ccc1=O
InChIInChI=1S/C16H18N2O3/c1-17(2)9-10-18-11-14(7-8-15(18)19)12-3-5-13(6-4-12)16(20)21/h3-8,11H,9-10H2,1-2H3,(H,20,21)
InChIKeyRFQJKIVPKUIUOI-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.78
Rot. Bonds5

About 4-[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]benzoic acid

4-[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]benzoic acid (PubChem CID 18617461) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 4-[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]benzoic acid
PubChem CID18617461
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name4-[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]benzoic acid
SMILESCN(C)CCn1cc(-c2ccc(C(=O)O)cc2)ccc1=O
InChIInChI=1S/C16H18N2O3/c1-17(2)9-10-18-11-14(7-8-15(18)19)12-3-5-13(6-4-12)16(20)21/h3-8,11H,9-10H2,1-2H3,(H,20,21)
InChIKeyRFQJKIVPKUIUOI-UHFFFAOYSA-N
XLogP1.78
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]benzoic acid?
The IUPAC name of 4-[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]benzoic acid (CID 18617461) is 4-[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]benzoic acid?
The canonical SMILES for 4-[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]benzoic acid is CN(C)CCn1cc(-c2ccc(C(=O)O)cc2)ccc1=O.
What is the InChIKey of 4-[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]benzoic acid?
The InChIKey is RFQJKIVPKUIUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-17(2)9-10-18-11-14(7-8-15(18)19)12-3-5-13(6-4-12)16(20)21/h3-8,11H,9-10H2,1-2H3,(H,20,21).
What are the key properties of 4-[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]benzoic acid?
4-[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]benzoic acid has a molecular weight of 286.33 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]benzoic acid is sourced from PubChem (CID 18617461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).