1-[4-(5-amino-2-methoxyphenyl)piperazin-1-yl]-3-methylbut-2-en-1-one

C16H23N3O2 — CID 82533898

IUPAC1-[4-(5-amino-2-methoxyphenyl)piperazin-1-yl]-3-methylbut-2-en-1-one
SMILESCOc1ccc(N)cc1N1CCN(C(=O)C=C(C)C)CC1
InChIInChI=1S/C16H23N3O2/c1-12(2)10-16(20)19-8-6-18(7-9-19)14-11-13(17)4-5-15(14)21-3/h4-5,10-11H,6-9,17H2,1-3H3
InChIKeyBCMURCIWWIPKQL-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.89
Rot. Bonds3

About 1-[4-(5-amino-2-methoxyphenyl)piperazin-1-yl]-3-methylbut-2-en-1-one

1-[4-(5-amino-2-methoxyphenyl)piperazin-1-yl]-3-methylbut-2-en-1-one (PubChem CID 82533898) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-[4-(5-amino-2-methoxyphenyl)piperazin-1-yl]-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-[4-(5-amino-2-methoxyphenyl)piperazin-1-yl]-3-methylbut-2-en-1-one
PubChem CID82533898
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name1-[4-(5-amino-2-methoxyphenyl)piperazin-1-yl]-3-methylbut-2-en-1-one
SMILESCOc1ccc(N)cc1N1CCN(C(=O)C=C(C)C)CC1
InChIInChI=1S/C16H23N3O2/c1-12(2)10-16(20)19-8-6-18(7-9-19)14-11-13(17)4-5-15(14)21-3/h4-5,10-11H,6-9,17H2,1-3H3
InChIKeyBCMURCIWWIPKQL-UHFFFAOYSA-N
XLogP1.89
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(5-amino-2-methoxyphenyl)piperazin-1-yl]-2,2,2-trifluoroethanone
CID 82533901
(E)-4-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 82533862
[4-(5-amino-2-methoxyphenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 82533904
3-(2,5-dihydropyrrol-1-yl)-4-methoxyaniline
CID 79689324
4-methoxy-3-(4-propylpiperazin-1-yl)aniline
CID 166926125
1-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-2-methoxyethanone
CID 82533865
4-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 96693290
4-(2-methoxy-5-nitrophenyl)piperazine-1-carboxylic acid
CID 90110418
butyl 4-(4-amino-2-methoxyphenyl)piperazine-1-carboxylate
CID 118164469
(E)-3-(2-aminophenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 129451635
1-[4-(2-amino-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 113392458
(Z)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 46784567

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-amino-2-methoxyphenyl)piperazin-1-yl]-3-methylbut-2-en-1-one?
The IUPAC name of 1-[4-(5-amino-2-methoxyphenyl)piperazin-1-yl]-3-methylbut-2-en-1-one (CID 82533898) is 1-[4-(5-amino-2-methoxyphenyl)piperazin-1-yl]-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-[4-(5-amino-2-methoxyphenyl)piperazin-1-yl]-3-methylbut-2-en-1-one?
The canonical SMILES for 1-[4-(5-amino-2-methoxyphenyl)piperazin-1-yl]-3-methylbut-2-en-1-one is COc1ccc(N)cc1N1CCN(C(=O)C=C(C)C)CC1.
What is the InChIKey of 1-[4-(5-amino-2-methoxyphenyl)piperazin-1-yl]-3-methylbut-2-en-1-one?
The InChIKey is BCMURCIWWIPKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-12(2)10-16(20)19-8-6-18(7-9-19)14-11-13(17)4-5-15(14)21-3/h4-5,10-11H,6-9,17H2,1-3H3.
What are the key properties of 1-[4-(5-amino-2-methoxyphenyl)piperazin-1-yl]-3-methylbut-2-en-1-one?
1-[4-(5-amino-2-methoxyphenyl)piperazin-1-yl]-3-methylbut-2-en-1-one has a molecular weight of 289.38 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-amino-2-methoxyphenyl)piperazin-1-yl]-3-methylbut-2-en-1-one is sourced from PubChem (CID 82533898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).