2-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzoic acid

C18H19N3O3 — CID 2812474

IUPAC2-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C18H19N3O3/c22-17(15-3-1-2-4-16(15)18(23)24)21-11-9-20(10-12-21)13-14-5-7-19-8-6-14/h1-8H,9-13H2,(H,23,24)
InChIKeyFGYBPGCMTAESRY-UHFFFAOYSA-N
MW325.37 g/mol
LogP1.74
Rot. Bonds4

About 2-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzoic acid

2-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzoic acid (PubChem CID 2812474) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 2-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzoic acid
PubChem CID2812474
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name2-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C18H19N3O3/c22-17(15-3-1-2-4-16(15)18(23)24)21-11-9-20(10-12-21)13-14-5-7-19-8-6-14/h1-8H,9-13H2,(H,23,24)
InChIKeyFGYBPGCMTAESRY-UHFFFAOYSA-N
XLogP1.74
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Pyridin-3-yl)benzoic acid
CID 2760505
3-(Pyridin-3-yl)benzoic acid
CID 2795575
4-Pyridin-3-yl-benzoic acid
CID 1515244
1-Oxo-2-(2-pyridinylmethyl)-1,2-dihydro-4-isoquinolinecarboxylic acid
CID 1487908
4'-[(2-Phenylethyl)carbamoyl][2,2'-Bipyridine]-4-Carboxylic Acid
CID 45378188
3-(4-Phenylbutanoylamino)pyridine-4-carboxylic acid
CID 64394751
3-(Pyridin-4-yl)benzoic acid
CID 2795562
2-(Pyridin-4-yl)benzoic acid
CID 12130775
3,5-Di(Pyridin-4-Yl)benzoic Acid
CID 46316420
N-Pyridin-3-ylmethyl-phthalamic acid
CID 654317
5-(Pyridin-4-yl)-1-naphthoic Acid
CID 22118910
4-[4-[8-[(3-Methyl-2-pyridinyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]phenyl]benzoic acid
CID 72205107

Frequently Asked Questions

What is the IUPAC name of 2-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzoic acid?
The IUPAC name of 2-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzoic acid (CID 2812474) is 2-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzoic acid.
What is the SMILES notation for 2-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzoic acid?
The canonical SMILES for 2-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzoic acid is O=C(O)c1ccccc1C(=O)N1CCN(Cc2ccncc2)CC1.
What is the InChIKey of 2-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzoic acid?
The InChIKey is FGYBPGCMTAESRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c22-17(15-3-1-2-4-16(15)18(23)24)21-11-9-20(10-12-21)13-14-5-7-19-8-6-14/h1-8H,9-13H2,(H,23,24).
What are the key properties of 2-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzoic acid?
2-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzoic acid has a molecular weight of 325.37 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzoic acid is sourced from PubChem (CID 2812474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).