4-(2,5-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)-4-phenylbutan-1-one;hydrochloride

C23H31ClN2O3 — CID 3025635

IUPAC4-(2,5-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)-4-phenylbutan-1-one;hydrochloride
SMILESCOc1ccc(OC)c(C(CCC(=O)N2CCN(C)CC2)c2ccccc2)c1.Cl
InChIInChI=1S/C23H30N2O3.ClH/c1-24-13-15-25(16-14-24)23(26)12-10-20(18-7-5-4-6-8-18)21-17-19(27-2)9-11-22(21)28-3;/h4-9,11,17,20H,10,12-16H2,1-3H3;1H
InChIKeyHMSLHWPKEFQTFJ-UHFFFAOYSA-N
MW418.97 g/mol
LogP3.81
Rot. Bonds7

About 4-(2,5-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)-4-phenylbutan-1-one;hydrochloride

4-(2,5-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)-4-phenylbutan-1-one;hydrochloride (PubChem CID 3025635) has the molecular formula C23H31ClN2O3 and a molecular weight of 418.97 g/mol. Its IUPAC name is 4-(2,5-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)-4-phenylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name4-(2,5-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)-4-phenylbutan-1-one;hydrochloride
PubChem CID3025635
Molecular FormulaC23H31ClN2O3
Molecular Weight418.97 g/mol
Exact Mass418.20
IUPAC Name4-(2,5-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)-4-phenylbutan-1-one;hydrochloride
SMILESCOc1ccc(OC)c(C(CCC(=O)N2CCN(C)CC2)c2ccccc2)c1.Cl
InChIInChI=1S/C23H30N2O3.ClH/c1-24-13-15-25(16-14-24)23(26)12-10-20(18-7-5-4-6-8-18)21-17-19(27-2)9-11-22(21)28-3;/h4-9,11,17,20H,10,12-16H2,1-3H3;1H
InChIKeyHMSLHWPKEFQTFJ-UHFFFAOYSA-N
XLogP3.81
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.97
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)-4-phenylbutan-1-one;hydrochloride?
The IUPAC name of 4-(2,5-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)-4-phenylbutan-1-one;hydrochloride (CID 3025635) is 4-(2,5-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)-4-phenylbutan-1-one;hydrochloride.
What is the SMILES notation for 4-(2,5-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)-4-phenylbutan-1-one;hydrochloride?
The canonical SMILES for 4-(2,5-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)-4-phenylbutan-1-one;hydrochloride is COc1ccc(OC)c(C(CCC(=O)N2CCN(C)CC2)c2ccccc2)c1.Cl.
What is the InChIKey of 4-(2,5-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)-4-phenylbutan-1-one;hydrochloride?
The InChIKey is HMSLHWPKEFQTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3.ClH/c1-24-13-15-25(16-14-24)23(26)12-10-20(18-7-5-4-6-8-18)21-17-19(27-2)9-11-22(21)28-3;/h4-9,11,17,20H,10,12-16H2,1-3H3;1H.
What are the key properties of 4-(2,5-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)-4-phenylbutan-1-one;hydrochloride?
4-(2,5-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)-4-phenylbutan-1-one;hydrochloride has a molecular weight of 418.97 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)-4-phenylbutan-1-one;hydrochloride is sourced from PubChem (CID 3025635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).