2-methyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]ethoxy]-5-propan-2-ylphenol;hydrochloride

C23H33ClN2O2 — CID 20846527

IUPAC2-methyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]ethoxy]-5-propan-2-ylphenol;hydrochloride
SMILESCc1cc(OCCN2CCN(c3ccccc3C)CC2)c(C(C)C)cc1O.Cl
InChIInChI=1S/C23H32N2O2.ClH/c1-17(2)20-16-22(26)19(4)15-23(20)27-14-13-24-9-11-25(12-10-24)21-8-6-5-7-18(21)3;/h5-8,15-17,26H,9-14H2,1-4H3;1H
InChIKeyNACLXOZWSDGWJS-UHFFFAOYSA-N
MW404.98 g/mol
LogP4.76
Rot. Bonds6

About 2-methyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]ethoxy]-5-propan-2-ylphenol;hydrochloride

2-methyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]ethoxy]-5-propan-2-ylphenol;hydrochloride (PubChem CID 20846527) has the molecular formula C23H33ClN2O2 and a molecular weight of 404.98 g/mol. Its IUPAC name is 2-methyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]ethoxy]-5-propan-2-ylphenol;hydrochloride.

Molecular Properties

Compound Name2-methyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]ethoxy]-5-propan-2-ylphenol;hydrochloride
PubChem CID20846527
Molecular FormulaC23H33ClN2O2
Molecular Weight404.98 g/mol
Exact Mass404.22
IUPAC Name2-methyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]ethoxy]-5-propan-2-ylphenol;hydrochloride
SMILESCc1cc(OCCN2CCN(c3ccccc3C)CC2)c(C(C)C)cc1O.Cl
InChIInChI=1S/C23H32N2O2.ClH/c1-17(2)20-16-22(26)19(4)15-23(20)27-14-13-24-9-11-25(12-10-24)21-8-6-5-7-18(21)3;/h5-8,15-17,26H,9-14H2,1-4H3;1H
InChIKeyNACLXOZWSDGWJS-UHFFFAOYSA-N
XLogP4.76
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.98
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]ethoxy]-5-propan-2-ylphenol;hydrochloride?
The IUPAC name of 2-methyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]ethoxy]-5-propan-2-ylphenol;hydrochloride (CID 20846527) is 2-methyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]ethoxy]-5-propan-2-ylphenol;hydrochloride.
What is the SMILES notation for 2-methyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]ethoxy]-5-propan-2-ylphenol;hydrochloride?
The canonical SMILES for 2-methyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]ethoxy]-5-propan-2-ylphenol;hydrochloride is Cc1cc(OCCN2CCN(c3ccccc3C)CC2)c(C(C)C)cc1O.Cl.
What is the InChIKey of 2-methyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]ethoxy]-5-propan-2-ylphenol;hydrochloride?
The InChIKey is NACLXOZWSDGWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O2.ClH/c1-17(2)20-16-22(26)19(4)15-23(20)27-14-13-24-9-11-25(12-10-24)21-8-6-5-7-18(21)3;/h5-8,15-17,26H,9-14H2,1-4H3;1H.
What are the key properties of 2-methyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]ethoxy]-5-propan-2-ylphenol;hydrochloride?
2-methyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]ethoxy]-5-propan-2-ylphenol;hydrochloride has a molecular weight of 404.98 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]ethoxy]-5-propan-2-ylphenol;hydrochloride is sourced from PubChem (CID 20846527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).