(E)-4-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid

C15H19N3O4 — CID 82533862

IUPAC(E)-4-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
SMILESCOc1cc(N)ccc1N1CCN(C(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C15H19N3O4/c1-22-13-10-11(16)2-3-12(13)17-6-8-18(9-7-17)14(19)4-5-15(20)21/h2-5,10H,6-9,16H2,1H3,(H,20,21)/b5-4+
InChIKeyBHHUNBURAIILQF-SNAWJCMRSA-N
MW305.33 g/mol
LogP0.57
Rot. Bonds4

About (E)-4-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid

(E)-4-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 82533862) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is (E)-4-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
PubChem CID82533862
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name(E)-4-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
SMILESCOc1cc(N)ccc1N1CCN(C(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C15H19N3O4/c1-22-13-10-11(16)2-3-12(13)17-6-8-18(9-7-17)14(19)4-5-15(20)21/h2-5,10H,6-9,16H2,1H3,(H,20,21)/b5-4+
InChIKeyBHHUNBURAIILQF-SNAWJCMRSA-N
XLogP0.57
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 50.57
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 46784567
4-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 96693290
1-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-2-methoxyethanone
CID 82533865
butyl 4-(4-amino-2-methoxyphenyl)piperazine-1-carboxylate
CID 118164469
1-[4-(5-amino-2-methoxyphenyl)piperazin-1-yl]-3-methylbut-2-en-1-one
CID 82533898
(E)-3-(2-aminophenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 129451635
4-[4-(4-fluorophenyl)piperazin-1-yl]-3-methoxyaniline
CID 91684405
(3R,4S)-1-(4-amino-2-methoxyphenyl)pyrrolidine-3,4-diol
CID 58387717
4-(4-benzylpiperazin-1-yl)-3-methoxyaniline
CID 129452213
1-[4-(5-amino-2-methoxyphenyl)piperazin-1-yl]-2,2,2-trifluoroethanone
CID 82533901
2-(4-aminophenyl)-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119888892
(3-aminophenyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 119888924

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid (CID 82533862) is (E)-4-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid is COc1cc(N)ccc1N1CCN(C(=O)/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-4-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is BHHUNBURAIILQF-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-22-13-10-11(16)2-3-12(13)17-6-8-18(9-7-17)14(19)4-5-15(20)21/h2-5,10H,6-9,16H2,1H3,(H,20,21)/b5-4+.
What are the key properties of (E)-4-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid?
(E)-4-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 305.33 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 82533862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).