1-(2,3-dimethylpiperazin-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride

C18H27ClN2O3 — CID 120569587

IUPAC1-(2,3-dimethylpiperazin-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride
SMILESCOc1ccc(C(=O)CCCC(=O)N2CCNC(C)C2C)cc1.Cl
InChIInChI=1S/C18H26N2O3.ClH/c1-13-14(2)20(12-11-19-13)18(22)6-4-5-17(21)15-7-9-16(23-3)10-8-15;/h7-10,13-14,19H,4-6,11-12H2,1-3H3;1H
InChIKeyVBZNBLDGZIGTCI-UHFFFAOYSA-N
MW354.88 g/mol
LogP2.68
Rot. Bonds6

About 1-(2,3-dimethylpiperazin-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride

1-(2,3-dimethylpiperazin-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride (PubChem CID 120569587) has the molecular formula C18H27ClN2O3 and a molecular weight of 354.88 g/mol. Its IUPAC name is 1-(2,3-dimethylpiperazin-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride.

Molecular Properties

Compound Name1-(2,3-dimethylpiperazin-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride
PubChem CID120569587
Molecular FormulaC18H27ClN2O3
Molecular Weight354.88 g/mol
Exact Mass354.17
IUPAC Name1-(2,3-dimethylpiperazin-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride
SMILESCOc1ccc(C(=O)CCCC(=O)N2CCNC(C)C2C)cc1.Cl
InChIInChI=1S/C18H26N2O3.ClH/c1-13-14(2)20(12-11-19-13)18(22)6-4-5-17(21)15-7-9-16(23-3)10-8-15;/h7-10,13-14,19H,4-6,11-12H2,1-3H3;1H
InChIKeyVBZNBLDGZIGTCI-UHFFFAOYSA-N
XLogP2.68
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropoxy]benzamide;hydrochloride
CID 120569945
1-(2,3-dimethylpiperazin-1-yl)-4-methoxybutan-1-one;hydrochloride
CID 120570561
1-(1,4-diazepan-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride
CID 119415930
1-(4-methoxyphenyl)-5-(3-methylmorpholin-4-yl)pentane-1,5-dione
CID 110309824
1-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]-5-(4-methoxyphenyl)pentane-1,5-dione
CID 110426013
5-(2,3-dimethylpiperazin-1-yl)-N,N-diethyl-5-oxopentanamide;hydrochloride
CID 120571955
1-(4-ethylpiperazin-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione
CID 110298179
1-[2-(3-fluorophenyl)piperazin-1-yl]-5-(4-methoxyphenyl)pentane-1,5-dione
CID 120737260
1-(4-methoxyphenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride
CID 119401755
4-(3,4-dichlorophenyl)-1-(2,3-dimethylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120572031
1-(2,3-dimethylpiperazin-1-yl)-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one
CID 120571813
4-(2-bromophenoxy)-1-(2,3-dimethylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120572545

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylpiperazin-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride?
The IUPAC name of 1-(2,3-dimethylpiperazin-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride (CID 120569587) is 1-(2,3-dimethylpiperazin-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride.
What is the SMILES notation for 1-(2,3-dimethylpiperazin-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride?
The canonical SMILES for 1-(2,3-dimethylpiperazin-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride is COc1ccc(C(=O)CCCC(=O)N2CCNC(C)C2C)cc1.Cl.
What is the InChIKey of 1-(2,3-dimethylpiperazin-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride?
The InChIKey is VBZNBLDGZIGTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3.ClH/c1-13-14(2)20(12-11-19-13)18(22)6-4-5-17(21)15-7-9-16(23-3)10-8-15;/h7-10,13-14,19H,4-6,11-12H2,1-3H3;1H.
What are the key properties of 1-(2,3-dimethylpiperazin-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride?
1-(2,3-dimethylpiperazin-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride has a molecular weight of 354.88 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylpiperazin-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride is sourced from PubChem (CID 120569587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).