1-(3-amino-4-ethoxyphenyl)-3-(4-methylpiperazin-1-yl)propan-1-one

C16H25N3O2 — CID 82064937

IUPAC1-(3-amino-4-ethoxyphenyl)-3-(4-methylpiperazin-1-yl)propan-1-one
SMILESCCOc1ccc(C(=O)CCN2CCN(C)CC2)cc1N
InChIInChI=1S/C16H25N3O2/c1-3-21-16-5-4-13(12-14(16)17)15(20)6-7-19-10-8-18(2)9-11-19/h4-5,12H,3,6-11,17H2,1-2H3
InChIKeyMSGGZZYYMKPSHE-UHFFFAOYSA-N
MW291.40 g/mol
LogP1.49
Rot. Bonds6

About 1-(3-amino-4-ethoxyphenyl)-3-(4-methylpiperazin-1-yl)propan-1-one

1-(3-amino-4-ethoxyphenyl)-3-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 82064937) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 1-(3-amino-4-ethoxyphenyl)-3-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(3-amino-4-ethoxyphenyl)-3-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID82064937
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name1-(3-amino-4-ethoxyphenyl)-3-(4-methylpiperazin-1-yl)propan-1-one
SMILESCCOc1ccc(C(=O)CCN2CCN(C)CC2)cc1N
InChIInChI=1S/C16H25N3O2/c1-3-21-16-5-4-13(12-14(16)17)15(20)6-7-19-10-8-18(2)9-11-19/h4-5,12H,3,6-11,17H2,1-2H3
InChIKeyMSGGZZYYMKPSHE-UHFFFAOYSA-N
XLogP1.49
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-amino-4-ethoxyphenyl)-3-piperazin-1-ylpropan-1-one
CID 82064900
1-(3-amino-4-ethoxyphenyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]propan-1-one
CID 93218970
1-(3-amino-4-methoxyphenyl)-3-piperidin-1-ylpropan-1-one
CID 82064923
1-(3-chloro-4-ethoxyphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 82052865
1-(3-amino-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 82164279
1-(4-ethoxy-2,3-dimethylphenyl)-3-(4-methylpiperazin-1-yl)propan-1-one
CID 93193638
1-(3-amino-4-methoxyphenyl)-3-piperazin-1-ylpropan-1-one
CID 82064899
2-ethoxy-5-[3-(4-methylpiperazin-1-yl)propyl]aniline
CID 82071130
1-(3-amino-4-ethoxyphenyl)-2-(methylamino)ethanone
CID 82258591
2-methyl-5-[3-(4-methylpiperazin-1-yl)propanoyl]benzoic acid
CID 82052169
1-(3-amino-4-ethoxyphenyl)-2-(cyclopropylamino)ethanone
CID 82258597
(3-amino-4-ethoxyphenyl)-morpholin-4-ylmethanone
CID 28689916

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-ethoxyphenyl)-3-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 1-(3-amino-4-ethoxyphenyl)-3-(4-methylpiperazin-1-yl)propan-1-one (CID 82064937) is 1-(3-amino-4-ethoxyphenyl)-3-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 1-(3-amino-4-ethoxyphenyl)-3-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 1-(3-amino-4-ethoxyphenyl)-3-(4-methylpiperazin-1-yl)propan-1-one is CCOc1ccc(C(=O)CCN2CCN(C)CC2)cc1N.
What is the InChIKey of 1-(3-amino-4-ethoxyphenyl)-3-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is MSGGZZYYMKPSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-3-21-16-5-4-13(12-14(16)17)15(20)6-7-19-10-8-18(2)9-11-19/h4-5,12H,3,6-11,17H2,1-2H3.
What are the key properties of 1-(3-amino-4-ethoxyphenyl)-3-(4-methylpiperazin-1-yl)propan-1-one?
1-(3-amino-4-ethoxyphenyl)-3-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 291.40 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-ethoxyphenyl)-3-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 82064937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).