1-[3-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone

C15H22N2O — CID 76702888

IUPAC1-[3-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone
SMILESCC(=O)c1cccc(N2CC(C)N(C)C(C)C2)c1
InChIInChI=1S/C15H22N2O/c1-11-9-17(10-12(2)16(11)4)15-7-5-6-14(8-15)13(3)18/h5-8,11-12H,9-10H2,1-4H3
InChIKeyVIGUNHRHAPGTRP-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.42
Rot. Bonds2

About 1-[3-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone

1-[3-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone (PubChem CID 76702888) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-[3-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone
PubChem CID76702888
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name1-[3-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone
SMILESCC(=O)c1cccc(N2CC(C)N(C)C(C)C2)c1
InChIInChI=1S/C15H22N2O/c1-11-9-17(10-12(2)16(11)4)15-7-5-6-14(8-15)13(3)18/h5-8,11-12H,9-10H2,1-4H3
InChIKeyVIGUNHRHAPGTRP-UHFFFAOYSA-N
XLogP2.42
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone
CID 84793807
1-[3-(3-propan-2-ylazetidin-1-yl)phenyl]ethanone
CID 79671280
1-[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone
CID 84785308
1-[3-(3-cyclopropyl-4-hydroxypyrrolidin-1-yl)phenyl]ethanone
CID 144853416
1-[3-(3-fluoropyrrolidin-1-yl)phenyl]ethanone
CID 115025139
3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid
CID 84795415
methyl 1-(3-acetylphenyl)pyrrolidine-3-carboxylate
CID 117028370
1-(3-acetylphenyl)piperidine-3-carbonitrile
CID 117008107
1-[3-[2-(aminomethyl)aziridin-1-yl]phenyl]ethanone
CID 117010112
2-amino-5-(3,4,5-trimethylpiperazin-1-yl)benzoic acid
CID 114539657
N-hydroxy-3-[3-[3-oxo-3-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]prop-1-enyl]phenyl]prop-2-enamide
CID 91596499
1-(3-acetylphenyl)-4,4-dimethylpiperidine-3-carbonitrile
CID 117025447

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone?
The IUPAC name of 1-[3-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone (CID 76702888) is 1-[3-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[3-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone is CC(=O)c1cccc(N2CC(C)N(C)C(C)C2)c1.
What is the InChIKey of 1-[3-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone?
The InChIKey is VIGUNHRHAPGTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-11-9-17(10-12(2)16(11)4)15-7-5-6-14(8-15)13(3)18/h5-8,11-12H,9-10H2,1-4H3.
What are the key properties of 1-[3-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone?
1-[3-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone has a molecular weight of 246.35 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone is sourced from PubChem (CID 76702888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).