4-(3-hydroxyanilino)-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid

C21H25N3O4 — CID 53370314

IUPAC4-(3-hydroxyanilino)-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid
SMILESO=C(CC(CN1CCN(c2ccccc2)CC1)C(=O)O)Nc1cccc(O)c1
InChIInChI=1S/C21H25N3O4/c25-19-8-4-5-17(14-19)22-20(26)13-16(21(27)28)15-23-9-11-24(12-10-23)18-6-2-1-3-7-18/h1-8,14,16,25H,9-13,15H2,(H,22,26)(H,27,28)
InChIKeyHTDWCUHAKCXXDI-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.24
Rot. Bonds7

About 4-(3-hydroxyanilino)-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid

4-(3-hydroxyanilino)-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid (PubChem CID 53370314) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 4-(3-hydroxyanilino)-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid.

Molecular Properties

Compound Name4-(3-hydroxyanilino)-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid
PubChem CID53370314
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name4-(3-hydroxyanilino)-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid
SMILESO=C(CC(CN1CCN(c2ccccc2)CC1)C(=O)O)Nc1cccc(O)c1
InChIInChI=1S/C21H25N3O4/c25-19-8-4-5-17(14-19)22-20(26)13-16(21(27)28)15-23-9-11-24(12-10-23)18-6-2-1-3-7-18/h1-8,14,16,25H,9-13,15H2,(H,22,26)(H,27,28)
InChIKeyHTDWCUHAKCXXDI-UHFFFAOYSA-N
XLogP2.24
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-anilino-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid
CID 52900648
(2S)-4-(3-hydroxyanilino)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid
CID 95389539
2-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-4-(3-hydroxyanilino)-4-oxobutanoic acid
CID 53369841
4-(4-methoxyanilino)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid
CID 53369132
4-(3-acetamidoanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid
CID 56762650
2-[(4-acetylpiperazin-1-yl)methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid
CID 52996918
2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid
CID 53370671
(2S)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid
CID 95390241
(2S)-2-[(4-hydroxypiperidin-1-yl)methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid
CID 52902445
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-ylpiperazin-1-yl)methyl]butanoic acid
CID 53370115
2-phenyl-N-[3-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]acetamide
CID 66561413

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxyanilino)-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid?
The IUPAC name of 4-(3-hydroxyanilino)-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid (CID 53370314) is 4-(3-hydroxyanilino)-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid.
What is the SMILES notation for 4-(3-hydroxyanilino)-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid?
The canonical SMILES for 4-(3-hydroxyanilino)-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid is O=C(CC(CN1CCN(c2ccccc2)CC1)C(=O)O)Nc1cccc(O)c1.
What is the InChIKey of 4-(3-hydroxyanilino)-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid?
The InChIKey is HTDWCUHAKCXXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c25-19-8-4-5-17(14-19)22-20(26)13-16(21(27)28)15-23-9-11-24(12-10-23)18-6-2-1-3-7-18/h1-8,14,16,25H,9-13,15H2,(H,22,26)(H,27,28).
What are the key properties of 4-(3-hydroxyanilino)-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid?
4-(3-hydroxyanilino)-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid has a molecular weight of 383.45 g/mol, XLogP of 2.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxyanilino)-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid is sourced from PubChem (CID 53370314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).