1-[2,4,6-trimethyl-3-[(2-pyridin-3-ylpiperazin-1-yl)methyl]phenyl]ethanone;hydrochloride

C21H28ClN3O — CID 120755320

IUPAC1-[2,4,6-trimethyl-3-[(2-pyridin-3-ylpiperazin-1-yl)methyl]phenyl]ethanone;hydrochloride
SMILESCC(=O)c1c(C)cc(C)c(CN2CCNCC2c2cccnc2)c1C.Cl
InChIInChI=1S/C21H27N3O.ClH/c1-14-10-15(2)21(17(4)25)16(3)19(14)13-24-9-8-23-12-20(24)18-6-5-7-22-11-18;/h5-7,10-11,20,23H,8-9,12-13H2,1-4H3;1H
InChIKeyHFIJUJQYXWYGOB-UHFFFAOYSA-N
MW373.93 g/mol
LogP3.78
Rot. Bonds4

About 1-[2,4,6-trimethyl-3-[(2-pyridin-3-ylpiperazin-1-yl)methyl]phenyl]ethanone;hydrochloride

1-[2,4,6-trimethyl-3-[(2-pyridin-3-ylpiperazin-1-yl)methyl]phenyl]ethanone;hydrochloride (PubChem CID 120755320) has the molecular formula C21H28ClN3O and a molecular weight of 373.93 g/mol. Its IUPAC name is 1-[2,4,6-trimethyl-3-[(2-pyridin-3-ylpiperazin-1-yl)methyl]phenyl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[2,4,6-trimethyl-3-[(2-pyridin-3-ylpiperazin-1-yl)methyl]phenyl]ethanone;hydrochloride
PubChem CID120755320
Molecular FormulaC21H28ClN3O
Molecular Weight373.93 g/mol
Exact Mass373.19
IUPAC Name1-[2,4,6-trimethyl-3-[(2-pyridin-3-ylpiperazin-1-yl)methyl]phenyl]ethanone;hydrochloride
SMILESCC(=O)c1c(C)cc(C)c(CN2CCNCC2c2cccnc2)c1C.Cl
InChIInChI=1S/C21H27N3O.ClH/c1-14-10-15(2)21(17(4)25)16(3)19(14)13-24-9-8-23-12-20(24)18-6-5-7-22-11-18;/h5-7,10-11,20,23H,8-9,12-13H2,1-4H3;1H
InChIKeyHFIJUJQYXWYGOB-UHFFFAOYSA-N
XLogP3.78
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.93
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2,4,6-trimethyl-3-[(2-pyridin-3-ylpiperazin-1-yl)methyl]phenyl]ethanone
CID 120755321
1-[(2,6-dimethylphenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120754734
2-pyridin-3-yl-1-[(2,4,5-trimethylphenyl)methyl]piperazine
CID 120768364
1-[(5-fluoro-2-methylphenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120768241
1-[(2,4-dimethylphenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120768082
N-(2,6-dimethylphenyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
CID 120755901
methyl 4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]benzoate;hydrochloride
CID 120767725
1-[(4-fluorophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120754578
5-methyl-2-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,3-oxazole;dihydrochloride
CID 120754848
2-pyridin-3-yl-1-(pyridin-4-ylmethyl)piperazine
CID 120768078
methyl 5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1H-pyrrole-2-carboxylate;hydrochloride
CID 120768227
1-[(4-methoxy-3-methylphenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120767890

Frequently Asked Questions

What is the IUPAC name of 1-[2,4,6-trimethyl-3-[(2-pyridin-3-ylpiperazin-1-yl)methyl]phenyl]ethanone;hydrochloride?
The IUPAC name of 1-[2,4,6-trimethyl-3-[(2-pyridin-3-ylpiperazin-1-yl)methyl]phenyl]ethanone;hydrochloride (CID 120755320) is 1-[2,4,6-trimethyl-3-[(2-pyridin-3-ylpiperazin-1-yl)methyl]phenyl]ethanone;hydrochloride.
What is the SMILES notation for 1-[2,4,6-trimethyl-3-[(2-pyridin-3-ylpiperazin-1-yl)methyl]phenyl]ethanone;hydrochloride?
The canonical SMILES for 1-[2,4,6-trimethyl-3-[(2-pyridin-3-ylpiperazin-1-yl)methyl]phenyl]ethanone;hydrochloride is CC(=O)c1c(C)cc(C)c(CN2CCNCC2c2cccnc2)c1C.Cl.
What is the InChIKey of 1-[2,4,6-trimethyl-3-[(2-pyridin-3-ylpiperazin-1-yl)methyl]phenyl]ethanone;hydrochloride?
The InChIKey is HFIJUJQYXWYGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O.ClH/c1-14-10-15(2)21(17(4)25)16(3)19(14)13-24-9-8-23-12-20(24)18-6-5-7-22-11-18;/h5-7,10-11,20,23H,8-9,12-13H2,1-4H3;1H.
What are the key properties of 1-[2,4,6-trimethyl-3-[(2-pyridin-3-ylpiperazin-1-yl)methyl]phenyl]ethanone;hydrochloride?
1-[2,4,6-trimethyl-3-[(2-pyridin-3-ylpiperazin-1-yl)methyl]phenyl]ethanone;hydrochloride has a molecular weight of 373.93 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4,6-trimethyl-3-[(2-pyridin-3-ylpiperazin-1-yl)methyl]phenyl]ethanone;hydrochloride is sourced from PubChem (CID 120755320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).