2-amino-3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one

C16H25N3O — CID 24695341

IUPAC2-amino-3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one
SMILESCc1cccc(N2CCN(C(=O)C(N)C(C)C)CC2)c1
InChIInChI=1S/C16H25N3O/c1-12(2)15(17)16(20)19-9-7-18(8-10-19)14-6-4-5-13(3)11-14/h4-6,11-12,15H,7-10,17H2,1-3H3
InChIKeyWMFCAULCRSOLRM-UHFFFAOYSA-N
MW275.40 g/mol
LogP1.63
Rot. Bonds3

About 2-amino-3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one

2-amino-3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one (PubChem CID 24695341) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 2-amino-3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-amino-3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one
PubChem CID24695341
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name2-amino-3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one
SMILESCc1cccc(N2CCN(C(=O)C(N)C(C)C)CC2)c1
InChIInChI=1S/C16H25N3O/c1-12(2)15(17)16(20)19-9-7-18(8-10-19)14-6-4-5-13(3)11-14/h4-6,11-12,15H,7-10,17H2,1-3H3
InChIKeyWMFCAULCRSOLRM-UHFFFAOYSA-N
XLogP1.63
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 24697448
(2S)-2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119837587
3-amino-2-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119837563
N-[3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]acetamide
CID 43034873
4-(3-methylphenyl)piperazine-1-carbohydrazide
CID 43163880
(2S)-1-[4-(3-methylphenyl)piperazin-1-yl]-2-pyrazol-1-ylpropan-1-one
CID 94004421
5-amino-1-[4-(3-methylphenyl)piperazin-1-yl]hexan-1-one
CID 82846569
1-(4-acetylpiperazin-1-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethane-1,2-dione
CID 108508453
(2R)-2-imidazol-1-yl-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 94068052
(2S)-2-(4-methoxyphenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 41479279
2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119837589
(2R)-2-(4-tert-butylphenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 27041686

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 2-amino-3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one (CID 24695341) is 2-amino-3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 2-amino-3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 2-amino-3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one is Cc1cccc(N2CCN(C(=O)C(N)C(C)C)CC2)c1.
What is the InChIKey of 2-amino-3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one?
The InChIKey is WMFCAULCRSOLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-12(2)15(17)16(20)19-9-7-18(8-10-19)14-6-4-5-13(3)11-14/h4-6,11-12,15H,7-10,17H2,1-3H3.
What are the key properties of 2-amino-3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one?
2-amino-3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one has a molecular weight of 275.40 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 24695341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).