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

C17H20N2O3 — CID 18617830

IUPAC4-[1-[3-(dimethylamino)propyl]-6-oxo-3-pyridinyl]benzoic acid
SMILESCN(C)CCCn1cc(-c2ccc(C(=O)O)cc2)ccc1=O
InChIInChI=1S/C17H20N2O3/c1-18(2)10-3-11-19-12-15(8-9-16(19)20)13-4-6-14(7-5-13)17(21)22/h4-9,12H,3,10-11H2,1-2H3,(H,21,22)
InChIKeyFCFLEWANPXFXPU-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.17
Rot. Bonds6

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

4-[1-[3-(dimethylamino)propyl]-6-oxo-3-pyridinyl]benzoic acid (PubChem CID 18617830) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 4-[1-[3-(dimethylamino)propyl]-6-oxo-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[3-(dimethylamino)propyl]-6-oxo-3-pyridinyl]benzoic acid
PubChem CID18617830
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name4-[1-[3-(dimethylamino)propyl]-6-oxo-3-pyridinyl]benzoic acid
SMILESCN(C)CCCn1cc(-c2ccc(C(=O)O)cc2)ccc1=O
InChIInChI=1S/C17H20N2O3/c1-18(2)10-3-11-19-12-15(8-9-16(19)20)13-4-6-14(7-5-13)17(21)22/h4-9,12H,3,10-11H2,1-2H3,(H,21,22)
InChIKeyFCFLEWANPXFXPU-UHFFFAOYSA-N
XLogP2.17
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(dimethylamino)propyl]-6-oxo-3-pyridinyl]benzoic acid?
The IUPAC name of 4-[1-[3-(dimethylamino)propyl]-6-oxo-3-pyridinyl]benzoic acid (CID 18617830) is 4-[1-[3-(dimethylamino)propyl]-6-oxo-3-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[1-[3-(dimethylamino)propyl]-6-oxo-3-pyridinyl]benzoic acid?
The canonical SMILES for 4-[1-[3-(dimethylamino)propyl]-6-oxo-3-pyridinyl]benzoic acid is CN(C)CCCn1cc(-c2ccc(C(=O)O)cc2)ccc1=O.
What is the InChIKey of 4-[1-[3-(dimethylamino)propyl]-6-oxo-3-pyridinyl]benzoic acid?
The InChIKey is FCFLEWANPXFXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-18(2)10-3-11-19-12-15(8-9-16(19)20)13-4-6-14(7-5-13)17(21)22/h4-9,12H,3,10-11H2,1-2H3,(H,21,22).
What are the key properties of 4-[1-[3-(dimethylamino)propyl]-6-oxo-3-pyridinyl]benzoic acid?
4-[1-[3-(dimethylamino)propyl]-6-oxo-3-pyridinyl]benzoic acid has a molecular weight of 300.36 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(dimethylamino)propyl]-6-oxo-3-pyridinyl]benzoic acid is sourced from PubChem (CID 18617830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).