2-[[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid

C18H20N4O3 — CID 154843508

IUPAC2-[[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CNC(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H20N4O3/c23-17(24)15-6-2-1-5-14(15)13-20-18(25)22-11-9-21(10-12-22)16-7-3-4-8-19-16/h1-8H,9-13H2,(H,20,25)(H,23,24)
InChIKeyLFOSOQHSJFFKFI-UHFFFAOYSA-N
MW340.38 g/mol
LogP1.81
Rot. Bonds4

About 2-[[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid

2-[[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid (PubChem CID 154843508) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-[[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid
PubChem CID154843508
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name2-[[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CNC(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H20N4O3/c23-17(24)15-6-2-1-5-14(15)13-20-18(25)22-11-9-21(10-12-22)16-7-3-4-8-19-16/h1-8H,9-13H2,(H,20,25)(H,23,24)
InChIKeyLFOSOQHSJFFKFI-UHFFFAOYSA-N
XLogP1.81
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-fluorophenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 51274238
4-pyridin-2-yl-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carboxamide
CID 138994397
(2S)-2-hydroxy-3-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]propanoic acid
CID 107838022
N-phenyl-4-pyridin-2-ylpiperazine-1-carboxamide
CID 735809
N-[(2-methylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108897251
2-[4-(benzylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 110397212
N-[(1-phenylcyclopropyl)methyl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 113213858
N-(3-phenoxypropyl)-4-pyridin-2-ylpiperazine-1-carboxamide
CID 108883277
N-[[4-(methylcarbamoyl)phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 134006342
N-[(2-fluorophenyl)methyl]-2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 108531549
2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 108961700
N'-methyl-N-[(2-methylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219180

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 2-[[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid (CID 154843508) is 2-[[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-[[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 2-[[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid is O=C(O)c1ccccc1CNC(=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 2-[[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid?
The InChIKey is LFOSOQHSJFFKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c23-17(24)15-6-2-1-5-14(15)13-20-18(25)22-11-9-21(10-12-22)16-7-3-4-8-19-16/h1-8H,9-13H2,(H,20,25)(H,23,24).
What are the key properties of 2-[[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid?
2-[[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid has a molecular weight of 340.38 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 154843508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).