1-[4-[2-amino-2-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanone

C16H25N3O — CID 18069751

IUPAC1-[4-[2-amino-2-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CC(N)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C16H25N3O/c1-12-4-5-15(10-13(12)2)16(17)11-18-6-8-19(9-7-18)14(3)20/h4-5,10,16H,6-9,11,17H2,1-3H3
InChIKeyJCTZFLIPTGISBA-UHFFFAOYSA-N
MW275.40 g/mol
LogP1.47
Rot. Bonds3

About 1-[4-[2-amino-2-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanone

1-[4-[2-amino-2-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanone (PubChem CID 18069751) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 1-[4-[2-amino-2-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-amino-2-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanone
PubChem CID18069751
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name1-[4-[2-amino-2-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CC(N)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C16H25N3O/c1-12-4-5-15(10-13(12)2)16(17)11-18-6-8-19(9-7-18)14(3)20/h4-5,10,16H,6-9,11,17H2,1-3H3
InChIKeyJCTZFLIPTGISBA-UHFFFAOYSA-N
XLogP1.47
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 ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dimethylphenyl)-2-(4-propylpiperidin-1-yl)ethanamine
CID 62200555
1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 95138379
1-(3,4-dimethylphenyl)-2-[4-(methoxymethyl)piperidin-1-yl]ethanamine
CID 63973652
1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]ethanone
CID 123780997
2-(azetidin-1-yl)-1-(4-chloro-3-methylphenyl)ethanamine
CID 175078061
tert-butyl 4-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazine-1-carboxylate
CID 56771178
1-[2-amino-2-(3,4-dimethylphenyl)ethyl]azepane-2,7-dione
CID 43447586
1-(3,4-dimethylphenyl)-2-(2-ethylmorpholin-4-yl)ethanamine
CID 43562594
1-[4-(2-aminopropyl)piperazin-1-yl]ethanone
CID 16787068
(2R)-1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]propan-2-ol
CID 95610555
1-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone
CID 111476069
1-(3,4-dimethylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanamine
CID 62988665

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-amino-2-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-amino-2-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanone (CID 18069751) is 1-[4-[2-amino-2-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-amino-2-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-amino-2-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(CC(N)c2ccc(C)c(C)c2)CC1.
What is the InChIKey of 1-[4-[2-amino-2-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanone?
The InChIKey is JCTZFLIPTGISBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-12-4-5-15(10-13(12)2)16(17)11-18-6-8-19(9-7-18)14(3)20/h4-5,10,16H,6-9,11,17H2,1-3H3.
What are the key properties of 1-[4-[2-amino-2-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanone?
1-[4-[2-amino-2-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanone has a molecular weight of 275.40 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-amino-2-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 18069751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).