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

C23H29N3O5 — CID 53369132

IUPAC4-(4-methoxyanilino)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid
SMILESCOc1ccc(NC(=O)CC(CN2CCN(c3cccc(OC)c3)CC2)C(=O)O)cc1
InChIInChI=1S/C23H29N3O5/c1-30-20-8-6-18(7-9-20)24-22(27)14-17(23(28)29)16-25-10-12-26(13-11-25)19-4-3-5-21(15-19)31-2/h3-9,15,17H,10-14,16H2,1-2H3,(H,24,27)(H,28,29)
InChIKeyMMLXLMXEKVLOHN-UHFFFAOYSA-N
MW427.50 g/mol
LogP2.56
Rot. Bonds9

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

4-(4-methoxyanilino)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid (PubChem CID 53369132) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is 4-(4-methoxyanilino)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-methoxyanilino)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid
PubChem CID53369132
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Name4-(4-methoxyanilino)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid
SMILESCOc1ccc(NC(=O)CC(CN2CCN(c3cccc(OC)c3)CC2)C(=O)O)cc1
InChIInChI=1S/C23H29N3O5/c1-30-20-8-6-18(7-9-20)24-22(27)14-17(23(28)29)16-25-10-12-26(13-11-25)19-4-3-5-21(15-19)31-2/h3-9,15,17H,10-14,16H2,1-2H3,(H,24,27)(H,28,29)
InChIKeyMMLXLMXEKVLOHN-UHFFFAOYSA-N
XLogP2.56
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(4-methoxyanilino)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-4-(3-hydroxyanilino)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid
CID 95389539
(2R)-4-(4-methoxyanilino)-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid
CID 95389057
2-[(4-acetylpiperazin-1-yl)methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid
CID 52996918
(2S)-4-anilino-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid
CID 52900648
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-(3-hydroxyanilino)-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid
CID 53370314
(2S)-2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid
CID 95390672
N-(4-acetamidophenyl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 41312804
(2R)-2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid
CID 95389338
(2R)-4-(4-fluoroanilino)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid
CID 52903066

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyanilino)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid?
The IUPAC name of 4-(4-methoxyanilino)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid (CID 53369132) is 4-(4-methoxyanilino)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-methoxyanilino)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid?
The canonical SMILES for 4-(4-methoxyanilino)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid is COc1ccc(NC(=O)CC(CN2CCN(c3cccc(OC)c3)CC2)C(=O)O)cc1.
What is the InChIKey of 4-(4-methoxyanilino)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid?
The InChIKey is MMLXLMXEKVLOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-30-20-8-6-18(7-9-20)24-22(27)14-17(23(28)29)16-25-10-12-26(13-11-25)19-4-3-5-21(15-19)31-2/h3-9,15,17H,10-14,16H2,1-2H3,(H,24,27)(H,28,29).
What are the key properties of 4-(4-methoxyanilino)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid?
4-(4-methoxyanilino)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid has a molecular weight of 427.50 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyanilino)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid is sourced from PubChem (CID 53369132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).