4-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid

C15H21N3O4 — CID 96693290

IUPAC4-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid
SMILESCOc1cc(N)ccc1N1CCN(C(=O)CCC(=O)O)CC1
InChIInChI=1S/C15H21N3O4/c1-22-13-10-11(16)2-3-12(13)17-6-8-18(9-7-17)14(19)4-5-15(20)21/h2-3,10H,4-9,16H2,1H3,(H,20,21)
InChIKeyONARDUUCTGTHLU-UHFFFAOYSA-N
MW307.35 g/mol
LogP0.79
Rot. Bonds5

About 4-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid

4-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid (PubChem CID 96693290) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid
PubChem CID96693290
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name4-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid
SMILESCOc1cc(N)ccc1N1CCN(C(=O)CCC(=O)O)CC1
InChIInChI=1S/C15H21N3O4/c1-22-13-10-11(16)2-3-12(13)17-6-8-18(9-7-17)14(19)4-5-15(20)21/h2-3,10H,4-9,16H2,1H3,(H,20,21)
InChIKeyONARDUUCTGTHLU-UHFFFAOYSA-N
XLogP0.79
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-2-methoxyethanone
CID 82533865
(E)-4-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 82533862
3-amino-1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]propan-1-one
CID 4740951
butyl 4-(4-amino-2-methoxyphenyl)piperazine-1-carboxylate
CID 118164469
2-(4-aminophenyl)-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119888892
4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 4605707
1-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]butan-1-one
CID 894959
4-(4-benzylpiperazin-1-yl)-3-methoxyaniline
CID 129452213
4-[4-(4-fluorophenyl)piperazin-1-yl]-3-methoxyaniline
CID 91684405
tert-butyl 4-[[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 171474596
tert-butyl 4-[[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 162754299
(3R,4S)-1-(4-amino-2-methoxyphenyl)pyrrolidine-3,4-diol
CID 58387717

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid (CID 96693290) is 4-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid is COc1cc(N)ccc1N1CCN(C(=O)CCC(=O)O)CC1.
What is the InChIKey of 4-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid?
The InChIKey is ONARDUUCTGTHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-22-13-10-11(16)2-3-12(13)17-6-8-18(9-7-17)14(19)4-5-15(20)21/h2-3,10H,4-9,16H2,1H3,(H,20,21).
What are the key properties of 4-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid?
4-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid has a molecular weight of 307.35 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 96693290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).