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

C20H23ClN4O3 — CID 53370115

IUPAC4-(4-chloroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid
SMILESO=C(CC(CN1CCN(c2ccccn2)CC1)C(=O)O)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN4O3/c21-16-4-6-17(7-5-16)23-19(26)13-15(20(27)28)14-24-9-11-25(12-10-24)18-3-1-2-8-22-18/h1-8,15H,9-14H2,(H,23,26)(H,27,28)
InChIKeyIUJMSGCQFWNNEN-UHFFFAOYSA-N
MW402.88 g/mol
LogP2.59
Rot. Bonds7

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

4-(4-chloroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid (PubChem CID 53370115) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is 4-(4-chloroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid.

Molecular Properties

Compound Name4-(4-chloroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid
PubChem CID53370115
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Name4-(4-chloroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid
SMILESO=C(CC(CN1CCN(c2ccccn2)CC1)C(=O)O)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN4O3/c21-16-4-6-17(7-5-16)23-19(26)13-15(20(27)28)14-24-9-11-25(12-10-24)18-3-1-2-8-22-18/h1-8,15H,9-14H2,(H,23,26)(H,27,28)
InChIKeyIUJMSGCQFWNNEN-UHFFFAOYSA-N
XLogP2.59
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-fluoroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid
CID 52996743
4-(4-chloroanilino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid
CID 53369388
(2R)-4-(2-fluoroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid
CID 95390459
(2R)-4-(benzylamino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid
CID 52901755
(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
(2S)-4-anilino-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid
CID 52900648
(2S)-4-(4-chloroanilino)-4-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]butanoic acid
CID 95388575
(4-chlorophenyl)methyl N-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]carbamate
CID 171824774
(2S)-4-(4-chloroanilino)-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methyl]-4-oxobutanoic acid
CID 95389324
(2R)-4-[(6-chloro-3-pyridinyl)amino]-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid
CID 95859297
(2S)-2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid
CID 95390672

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid?
The IUPAC name of 4-(4-chloroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid (CID 53370115) is 4-(4-chloroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid.
What is the SMILES notation for 4-(4-chloroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid?
The canonical SMILES for 4-(4-chloroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid is O=C(CC(CN1CCN(c2ccccn2)CC1)C(=O)O)Nc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chloroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid?
The InChIKey is IUJMSGCQFWNNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3/c21-16-4-6-17(7-5-16)23-19(26)13-15(20(27)28)14-24-9-11-25(12-10-24)18-3-1-2-8-22-18/h1-8,15H,9-14H2,(H,23,26)(H,27,28).
What are the key properties of 4-(4-chloroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid?
4-(4-chloroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid has a molecular weight of 402.88 g/mol, XLogP of 2.59, 7 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-ylpiperazin-1-yl)methyl]butanoic acid is sourced from PubChem (CID 53370115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).