4-(4-chloroanilino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid

C21H25ClN4O3 — CID 53369388

IUPAC4-(4-chloroanilino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid
SMILESO=C(CC(CN1CCN(Cc2ccccn2)CC1)C(=O)O)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H25ClN4O3/c22-17-4-6-18(7-5-17)24-20(27)13-16(21(28)29)14-25-9-11-26(12-10-25)15-19-3-1-2-8-23-19/h1-8,16H,9-15H2,(H,24,27)(H,28,29)
InChIKeyNOMYWYJENUGTQQ-UHFFFAOYSA-N
MW416.91 g/mol
LogP2.58
Rot. Bonds8

About 4-(4-chloroanilino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid

4-(4-chloroanilino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid (PubChem CID 53369388) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is 4-(4-chloroanilino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid.

Molecular Properties

Compound Name4-(4-chloroanilino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid
PubChem CID53369388
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC Name4-(4-chloroanilino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid
SMILESO=C(CC(CN1CCN(Cc2ccccn2)CC1)C(=O)O)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H25ClN4O3/c22-17-4-6-18(7-5-17)24-20(27)13-16(21(28)29)14-25-9-11-26(12-10-25)15-19-3-1-2-8-23-19/h1-8,16H,9-15H2,(H,24,27)(H,28,29)
InChIKeyNOMYWYJENUGTQQ-UHFFFAOYSA-N
XLogP2.58
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(4-chloroanilino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid with MolForge

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Related Compounds

4-(4-chloroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid
CID 53370115
4-(2-fluoroanilino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid
CID 53368115
(2R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid
CID 95388581
(2R)-4-(4-chloroanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid
CID 95389490
(2R)-2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-chloroanilino)-4-oxobutanoic acid
CID 95389358
4-(4-fluoroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid
CID 52996743
(2S)-4-(4-chloroanilino)-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methyl]-4-oxobutanoic acid
CID 95389324
(2S)-4-(4-chloroanilino)-4-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]butanoic acid
CID 95388575
(2S)-4-anilino-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid
CID 52900648
(2R)-4-(4-hydroxyanilino)-4-oxo-2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]butanoic acid
CID 95860305
(2S)-4-(4-hydroxyanilino)-4-oxo-2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]butanoic acid
CID 95860306
N-(4-phenoxyphenyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide
CID 46666451

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloroanilino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid?
The IUPAC name of 4-(4-chloroanilino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid (CID 53369388) is 4-(4-chloroanilino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid.
What is the SMILES notation for 4-(4-chloroanilino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid?
The canonical SMILES for 4-(4-chloroanilino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid is O=C(CC(CN1CCN(Cc2ccccn2)CC1)C(=O)O)Nc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chloroanilino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid?
The InChIKey is NOMYWYJENUGTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c22-17-4-6-18(7-5-17)24-20(27)13-16(21(28)29)14-25-9-11-26(12-10-25)15-19-3-1-2-8-23-19/h1-8,16H,9-15H2,(H,24,27)(H,28,29).
What are the key properties of 4-(4-chloroanilino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid?
4-(4-chloroanilino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid has a molecular weight of 416.91 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloroanilino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid is sourced from PubChem (CID 53369388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).