2-[(4-acetylpiperazin-1-yl)methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid

C18H25N3O5 — CID 52996918

IUPAC2-[(4-acetylpiperazin-1-yl)methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid
SMILESCOc1cccc(NC(=O)CC(CN2CCN(C(C)=O)CC2)C(=O)O)c1
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
MW363.41 g/mol
LogP0.89
Rot. Bonds7

About 2-[(4-acetylpiperazin-1-yl)methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid

2-[(4-acetylpiperazin-1-yl)methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid (PubChem CID 52996918) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 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-methoxyanilino)-4-oxobutanoic acid
PubChem CID52996918
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Name2-[(4-acetylpiperazin-1-yl)methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid
SMILESCOc1cccc(NC(=O)CC(CN2CCN(C(C)=O)CC2)C(=O)O)c1
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
XLogP0.89
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
(2S)-4-(3-hydroxyanilino)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid
CID 95389539
4-(4-methoxyanilino)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid
CID 53369132
(2R)-2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-fluoroanilino)-4-oxobutanoic acid
CID 52902827
(2R)-2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid
CID 95389338
4-(3-acetamidoanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid
CID 56762650
(2R)-2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-chloroanilino)-4-oxobutanoic acid
CID 95389358
(2R)-4-(4-methoxyanilino)-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid
CID 95389057
4-[(2R)-2-hydroxypropyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 95145813
4-(3-hydroxyanilino)-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid
CID 53370314

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetylpiperazin-1-yl)methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid?
The IUPAC name of 2-[(4-acetylpiperazin-1-yl)methyl]-4-(3-methoxyanilino)-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-methoxyanilino)-4-oxobutanoic acid?
The canonical SMILES for 2-[(4-acetylpiperazin-1-yl)methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid is COc1cccc(NC(=O)CC(CN2CCN(C(C)=O)CC2)C(=O)O)c1.
What is the InChIKey of 2-[(4-acetylpiperazin-1-yl)methyl]-4-(3-methoxyanilino)-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-methoxyanilino)-4-oxobutanoic acid?
2-[(4-acetylpiperazin-1-yl)methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid has a molecular weight of 363.41 g/mol, XLogP of 0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetylpiperazin-1-yl)methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid is sourced from PubChem (CID 52996918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).