1-(2-methylpiperazin-1-yl)-3-(4-propan-2-ylphenyl)propan-1-one;hydrochloride

C17H27ClN2O — CID 119473497

IUPAC1-(2-methylpiperazin-1-yl)-3-(4-propan-2-ylphenyl)propan-1-one;hydrochloride
SMILESCC(C)c1ccc(CCC(=O)N2CCNCC2C)cc1.Cl
InChIInChI=1S/C17H26N2O.ClH/c1-13(2)16-7-4-15(5-8-16)6-9-17(20)19-11-10-18-12-14(19)3;/h4-5,7-8,13-14,18H,6,9-12H2,1-3H3;1H
InChIKeyHBWDHLYKHCWFAL-UHFFFAOYSA-N
MW310.87 g/mol
LogP2.98
Rot. Bonds4

About 1-(2-methylpiperazin-1-yl)-3-(4-propan-2-ylphenyl)propan-1-one;hydrochloride

1-(2-methylpiperazin-1-yl)-3-(4-propan-2-ylphenyl)propan-1-one;hydrochloride (PubChem CID 119473497) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is 1-(2-methylpiperazin-1-yl)-3-(4-propan-2-ylphenyl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(2-methylpiperazin-1-yl)-3-(4-propan-2-ylphenyl)propan-1-one;hydrochloride
PubChem CID119473497
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name1-(2-methylpiperazin-1-yl)-3-(4-propan-2-ylphenyl)propan-1-one;hydrochloride
SMILESCC(C)c1ccc(CCC(=O)N2CCNCC2C)cc1.Cl
InChIInChI=1S/C17H26N2O.ClH/c1-13(2)16-7-4-15(5-8-16)6-9-17(20)19-11-10-18-12-14(19)3;/h4-5,7-8,13-14,18H,6,9-12H2,1-3H3;1H
InChIKeyHBWDHLYKHCWFAL-UHFFFAOYSA-N
XLogP2.98
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chlorophenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
CID 94993777
3-(4-methylphenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
CID 82705117
3-(3,4-dihydroxyphenyl)-1-(2-methylpiperazin-1-yl)propan-1-one;ethane
CID 145342003
2-(4-chlorophenyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119473269
1-(2-methylpiperazin-1-yl)-3-pyridin-3-ylpropan-1-one
CID 81478715
3-(3-fluorophenyl)-1-(2-methylpiperazin-1-yl)propan-1-one
CID 82297475
1-(2-methylpiperazin-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one
CID 119473271
3-phenyl-1-(2-propan-2-ylpiperazin-1-yl)propan-1-one
CID 82246033
3-[4-[methyl-[(2R)-2-methylpiperazine-1-carbonyl]amino]phenyl]propanoic acid
CID 170440463
3-(2-fluorophenyl)-1-(2-methylpiperazin-1-yl)propan-1-one
CID 82297474
1-(2-methylpiperazin-1-yl)-4-(2-phenylethoxy)butan-1-one
CID 119471180
2-[4-(difluoromethoxy)phenyl]-1-(2-methylpiperazin-1-yl)ethanone
CID 119471466

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpiperazin-1-yl)-3-(4-propan-2-ylphenyl)propan-1-one;hydrochloride?
The IUPAC name of 1-(2-methylpiperazin-1-yl)-3-(4-propan-2-ylphenyl)propan-1-one;hydrochloride (CID 119473497) is 1-(2-methylpiperazin-1-yl)-3-(4-propan-2-ylphenyl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-(2-methylpiperazin-1-yl)-3-(4-propan-2-ylphenyl)propan-1-one;hydrochloride?
The canonical SMILES for 1-(2-methylpiperazin-1-yl)-3-(4-propan-2-ylphenyl)propan-1-one;hydrochloride is CC(C)c1ccc(CCC(=O)N2CCNCC2C)cc1.Cl.
What is the InChIKey of 1-(2-methylpiperazin-1-yl)-3-(4-propan-2-ylphenyl)propan-1-one;hydrochloride?
The InChIKey is HBWDHLYKHCWFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O.ClH/c1-13(2)16-7-4-15(5-8-16)6-9-17(20)19-11-10-18-12-14(19)3;/h4-5,7-8,13-14,18H,6,9-12H2,1-3H3;1H.
What are the key properties of 1-(2-methylpiperazin-1-yl)-3-(4-propan-2-ylphenyl)propan-1-one;hydrochloride?
1-(2-methylpiperazin-1-yl)-3-(4-propan-2-ylphenyl)propan-1-one;hydrochloride has a molecular weight of 310.87 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpiperazin-1-yl)-3-(4-propan-2-ylphenyl)propan-1-one;hydrochloride is sourced from PubChem (CID 119473497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).