2-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-4-(3-hydroxyanilino)-4-oxobutanoic acid

C18H24N4O4 — CID 53369841

IUPAC2-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-4-(3-hydroxyanilino)-4-oxobutanoic acid
SMILESN#CCCN1CCN(CC(CC(=O)Nc2cccc(O)c2)C(=O)O)CC1
InChIInChI=1S/C18H24N4O4/c19-5-2-6-21-7-9-22(10-8-21)13-14(18(25)26)11-17(24)20-15-3-1-4-16(23)12-15/h1,3-4,12,14,23H,2,6-11,13H2,(H,20,24)(H,25,26)
InChIKeyNIAYWSGVGXFEIL-UHFFFAOYSA-N
MW360.41 g/mol
LogP0.95
Rot. Bonds8

About 2-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-4-(3-hydroxyanilino)-4-oxobutanoic acid

2-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-4-(3-hydroxyanilino)-4-oxobutanoic acid (PubChem CID 53369841) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is 2-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-4-(3-hydroxyanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-4-(3-hydroxyanilino)-4-oxobutanoic acid
PubChem CID53369841
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name2-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-4-(3-hydroxyanilino)-4-oxobutanoic acid
SMILESN#CCCN1CCN(CC(CC(=O)Nc2cccc(O)c2)C(=O)O)CC1
InChIInChI=1S/C18H24N4O4/c19-5-2-6-21-7-9-22(10-8-21)13-14(18(25)26)11-17(24)20-15-3-1-4-16(23)12-15/h1,3-4,12,14,23H,2,6-11,13H2,(H,20,24)(H,25,26)
InChIKeyNIAYWSGVGXFEIL-UHFFFAOYSA-N
XLogP0.95
TPSA116.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-hydroxyanilino)-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid
CID 53370314
(2S)-4-(3-hydroxyanilino)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid
CID 95389539
4-(3-acetamidoanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid
CID 56762650
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)-4-anilino-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid
CID 52900648
2-[(4-acetylpiperazin-1-yl)methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid
CID 52996918
(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxo-2-[[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]butanoic acid
CID 95390853
(2R)-2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid
CID 95389338
(2S)-2-[(4-hydroxypiperidin-1-yl)methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid
CID 52902445
(2R)-4-(4-chloroanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid
CID 95389490
2-cyano-N-(3-hydroxyphenyl)acetamide
CID 22099165

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-4-(3-hydroxyanilino)-4-oxobutanoic acid?
The IUPAC name of 2-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-4-(3-hydroxyanilino)-4-oxobutanoic acid (CID 53369841) is 2-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-4-(3-hydroxyanilino)-4-oxobutanoic acid.
What is the SMILES notation for 2-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-4-(3-hydroxyanilino)-4-oxobutanoic acid?
The canonical SMILES for 2-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-4-(3-hydroxyanilino)-4-oxobutanoic acid is N#CCCN1CCN(CC(CC(=O)Nc2cccc(O)c2)C(=O)O)CC1.
What is the InChIKey of 2-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-4-(3-hydroxyanilino)-4-oxobutanoic acid?
The InChIKey is NIAYWSGVGXFEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4/c19-5-2-6-21-7-9-22(10-8-21)13-14(18(25)26)11-17(24)20-15-3-1-4-16(23)12-15/h1,3-4,12,14,23H,2,6-11,13H2,(H,20,24)(H,25,26).
What are the key properties of 2-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-4-(3-hydroxyanilino)-4-oxobutanoic acid?
2-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-4-(3-hydroxyanilino)-4-oxobutanoic acid has a molecular weight of 360.41 g/mol, XLogP of 0.95, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-4-(3-hydroxyanilino)-4-oxobutanoic acid is sourced from PubChem (CID 53369841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).