2-[[3-(4-pyridin-4-ylpiperazin-1-yl)benzoyl]amino]propanoic acid

C19H22N4O3 — CID 18918591

IUPAC2-[[3-(4-pyridin-4-ylpiperazin-1-yl)benzoyl]amino]propanoic acid
SMILESCC(NC(=O)c1cccc(N2CCN(c3ccncc3)CC2)c1)C(=O)O
InChIInChI=1S/C19H22N4O3/c1-14(19(25)26)21-18(24)15-3-2-4-17(13-15)23-11-9-22(10-12-23)16-5-7-20-8-6-16/h2-8,13-14H,9-12H2,1H3,(H,21,24)(H,25,26)
InChIKeyLCXNHLMCVKOMTO-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.61
Rot. Bonds5

About 2-[[3-(4-pyridin-4-ylpiperazin-1-yl)benzoyl]amino]propanoic acid

2-[[3-(4-pyridin-4-ylpiperazin-1-yl)benzoyl]amino]propanoic acid (PubChem CID 18918591) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-[[3-(4-pyridin-4-ylpiperazin-1-yl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[3-(4-pyridin-4-ylpiperazin-1-yl)benzoyl]amino]propanoic acid
PubChem CID18918591
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name2-[[3-(4-pyridin-4-ylpiperazin-1-yl)benzoyl]amino]propanoic acid
SMILESCC(NC(=O)c1cccc(N2CCN(c3ccncc3)CC2)c1)C(=O)O
InChIInChI=1S/C19H22N4O3/c1-14(19(25)26)21-18(24)15-3-2-4-17(13-15)23-11-9-22(10-12-23)16-5-7-20-8-6-16/h2-8,13-14H,9-12H2,1H3,(H,21,24)(H,25,26)
InChIKeyLCXNHLMCVKOMTO-UHFFFAOYSA-N
XLogP1.61
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[3-(4-pyridin-4-ylpiperazin-1-yl)benzoyl]amino]propanoic acid
CID 57289759
(2S)-2-[[3-[[(1S)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571628
(2R)-2-[(3-pyrrol-1-ylbenzoyl)amino]propanoic acid
CID 54991443
2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]propanoic acid
CID 119348696
(2R)-2-[(3-hydroxybenzoyl)amino]propanoic acid
CID 20848017
N-[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzamide
CID 2558168
2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]propanoic acid
CID 82043303
N-butan-2-yl-3-(4-phenylpiperazine-1-carbonyl)benzamide
CID 109051475
(2S)-2-[[3-[[3-[[(1S)-1-carboxyethyl]carbamoyl]phenyl]diazenyl]benzoyl]amino]propanoic acid
CID 102421825
2-chloro-N-[(2S)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]benzamide
CID 9254602
(2S)-2-[(3-methoxybenzoyl)amino]propanoic acid
CID 42254442
3-(2-oxo-1,3-oxazolidin-3-yl)-N-[(1R)-1-pyridin-4-ylethyl]benzamide
CID 94029882

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-pyridin-4-ylpiperazin-1-yl)benzoyl]amino]propanoic acid?
The IUPAC name of 2-[[3-(4-pyridin-4-ylpiperazin-1-yl)benzoyl]amino]propanoic acid (CID 18918591) is 2-[[3-(4-pyridin-4-ylpiperazin-1-yl)benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[3-(4-pyridin-4-ylpiperazin-1-yl)benzoyl]amino]propanoic acid?
The canonical SMILES for 2-[[3-(4-pyridin-4-ylpiperazin-1-yl)benzoyl]amino]propanoic acid is CC(NC(=O)c1cccc(N2CCN(c3ccncc3)CC2)c1)C(=O)O.
What is the InChIKey of 2-[[3-(4-pyridin-4-ylpiperazin-1-yl)benzoyl]amino]propanoic acid?
The InChIKey is LCXNHLMCVKOMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-14(19(25)26)21-18(24)15-3-2-4-17(13-15)23-11-9-22(10-12-23)16-5-7-20-8-6-16/h2-8,13-14H,9-12H2,1H3,(H,21,24)(H,25,26).
What are the key properties of 2-[[3-(4-pyridin-4-ylpiperazin-1-yl)benzoyl]amino]propanoic acid?
2-[[3-(4-pyridin-4-ylpiperazin-1-yl)benzoyl]amino]propanoic acid has a molecular weight of 354.41 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-pyridin-4-ylpiperazin-1-yl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 18918591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).