4-(3-acetamidoanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid

C18H26N4O4 — CID 56762650

IUPAC4-(3-acetamidoanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid
SMILESCC(=O)Nc1cccc(NC(=O)CC(CN2CCN(C)CC2)C(=O)O)c1
InChIInChI=1S/C18H26N4O4/c1-13(23)19-15-4-3-5-16(11-15)20-17(24)10-14(18(25)26)12-22-8-6-21(2)7-9-22/h3-5,11,14H,6-10,12H2,1-2H3,(H,19,23)(H,20,24)(H,25,26)
InChIKeyYVWIISMZZBDTGS-UHFFFAOYSA-N
MW362.43 g/mol
LogP0.92
Rot. Bonds7

About 4-(3-acetamidoanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid

4-(3-acetamidoanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid (PubChem CID 56762650) has the molecular formula C18H26N4O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is 4-(3-acetamidoanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-acetamidoanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid
PubChem CID56762650
Molecular FormulaC18H26N4O4
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC Name4-(3-acetamidoanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid
SMILESCC(=O)Nc1cccc(NC(=O)CC(CN2CCN(C)CC2)C(=O)O)c1
InChIInChI=1S/C18H26N4O4/c1-13(23)19-15-4-3-5-16(11-15)20-17(24)10-14(18(25)26)12-22-8-6-21(2)7-9-22/h3-5,11,14H,6-10,12H2,1-2H3,(H,19,23)(H,20,24)(H,25,26)
InChIKeyYVWIISMZZBDTGS-UHFFFAOYSA-N
XLogP0.92
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-(3-acetamidoanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-4-(4-chloroanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid
CID 95389490
4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid
CID 52996810
N-(3-acetamidophenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 45366461
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
4-(3-hydroxyanilino)-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid
CID 53370314
2-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-4-(3-hydroxyanilino)-4-oxobutanoic acid
CID 53369841
(2S)-4-anilino-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid
CID 52900648
(2S)-2-[(4-hydroxypiperidin-1-yl)methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid
CID 52902445
(2S)-4-(3-hydroxyanilino)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid
CID 95389539
2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid
CID 52996954

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetamidoanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid?
The IUPAC name of 4-(3-acetamidoanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid (CID 56762650) is 4-(3-acetamidoanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-acetamidoanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid?
The canonical SMILES for 4-(3-acetamidoanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid is CC(=O)Nc1cccc(NC(=O)CC(CN2CCN(C)CC2)C(=O)O)c1.
What is the InChIKey of 4-(3-acetamidoanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid?
The InChIKey is YVWIISMZZBDTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4/c1-13(23)19-15-4-3-5-16(11-15)20-17(24)10-14(18(25)26)12-22-8-6-21(2)7-9-22/h3-5,11,14H,6-10,12H2,1-2H3,(H,19,23)(H,20,24)(H,25,26).
What are the key properties of 4-(3-acetamidoanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid?
4-(3-acetamidoanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid has a molecular weight of 362.43 g/mol, XLogP of 0.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetamidoanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid is sourced from PubChem (CID 56762650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).