2-((4-Acetylpiperazin-1-yl)methyl)-4-((3-methoxyphenyl)amino)-4-oxobutanoic acid

C18H25N3O5 — CID 52996918

IUPAC2-[(4-acetylpiperazin-1-yl)methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid
SMILESCC(=O)N1CCN(CC1)CC(CC(=O)NC2=CC(=CC=C2)OC)C(=O)O
InChIInChI=1S/C18H25N3O5/c1-13(22)21-8-6-20(7-9-21)12-14(18(24)25)10-17(23)19-15-4-3-5-16(11-15)26-2/h3-5,11,14H,6-10,12H2,1-2H3,(H,19,23)(H,24,25)
InChIKeyANRULROJGKHDIS-UHFFFAOYSA-N
MW363.40 g/mol
LogP-2.40
Rot. Bonds7

About 2-((4-Acetylpiperazin-1-yl)methyl)-4-((3-methoxyphenyl)amino)-4-oxobutanoic acid

2-((4-Acetylpiperazin-1-yl)methyl)-4-((3-methoxyphenyl)amino)-4-oxobutanoic acid (PubChem CID 52996918) has the molecular formula C18H25N3O5 and a molecular weight of 363.40 g/mol. Its IUPAC name is 2-[(4-acetylpiperazin-1-yl)methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-((4-Acetylpiperazin-1-yl)methyl)-4-((3-methoxyphenyl)amino)-4-oxobutanoic acid
PubChem CID52996918
Molecular FormulaC18H25N3O5
Molecular Weight363.40 g/mol
Exact Mass363.18
IUPAC Name2-[(4-acetylpiperazin-1-yl)methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid
SMILESCC(=O)N1CCN(CC1)CC(CC(=O)NC2=CC(=CC=C2)OC)C(=O)O
InChIInChI=1S/C18H25N3O5/c1-13(22)21-8-6-20(7-9-21)12-14(18(24)25)10-17(23)19-15-4-3-5-16(11-15)26-2/h3-5,11,14H,6-10,12H2,1-2H3,(H,19,23)(H,24,25)
InChIKeyANRULROJGKHDIS-UHFFFAOYSA-N
XLogP-2.40
TPSA99.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity505

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 5-2.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-((4-Acetylpiperazin-1-yl)methyl)-4-((3-methoxyphenyl)amino)-4-oxobutanoic acid?
The IUPAC name of 2-((4-Acetylpiperazin-1-yl)methyl)-4-((3-methoxyphenyl)amino)-4-oxobutanoic acid (CID 52996918) is 2-[(4-acetylpiperazin-1-yl)methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid.
What is the SMILES notation for 2-((4-Acetylpiperazin-1-yl)methyl)-4-((3-methoxyphenyl)amino)-4-oxobutanoic acid?
The canonical SMILES for 2-((4-Acetylpiperazin-1-yl)methyl)-4-((3-methoxyphenyl)amino)-4-oxobutanoic acid is CC(=O)N1CCN(CC1)CC(CC(=O)NC2=CC(=CC=C2)OC)C(=O)O.
What is the InChIKey of 2-((4-Acetylpiperazin-1-yl)methyl)-4-((3-methoxyphenyl)amino)-4-oxobutanoic acid?
The InChIKey is ANRULROJGKHDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-13(22)21-8-6-20(7-9-21)12-14(18(24)25)10-17(23)19-15-4-3-5-16(11-15)26-2/h3-5,11,14H,6-10,12H2,1-2H3,(H,19,23)(H,24,25).
What are the key properties of 2-((4-Acetylpiperazin-1-yl)methyl)-4-((3-methoxyphenyl)amino)-4-oxobutanoic acid?
2-((4-Acetylpiperazin-1-yl)methyl)-4-((3-methoxyphenyl)amino)-4-oxobutanoic acid has a molecular weight of 363.40 g/mol, XLogP of -2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-((4-Acetylpiperazin-1-yl)methyl)-4-((3-methoxyphenyl)amino)-4-oxobutanoic acid is sourced from PubChem (CID 52996918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).