2-methyl-4-[2-[methyl-[2-(4-phenylpiperazin-1-yl)ethyl]amino]ethoxy]-5-propan-2-ylphenol;dihydrochloride

C25H39Cl2N3O2 — CID 24841428

IUPAC2-methyl-4-[2-[methyl-[2-(4-phenylpiperazin-1-yl)ethyl]amino]ethoxy]-5-propan-2-ylphenol;dihydrochloride
SMILESCc1cc(OCCN(C)CCN2CCN(c3ccccc3)CC2)c(C(C)C)cc1O.Cl.Cl
InChIInChI=1S/C25H37N3O2.2ClH/c1-20(2)23-19-24(29)21(3)18-25(23)30-17-16-26(4)10-11-27-12-14-28(15-13-27)22-8-6-5-7-9-22;;/h5-9,18-20,29H,10-17H2,1-4H3;2*1H
InChIKeyWMHUIMYWOIEOCF-UHFFFAOYSA-N
MW484.51 g/mol
LogP4.80
Rot. Bonds9

About 2-methyl-4-[2-[methyl-[2-(4-phenylpiperazin-1-yl)ethyl]amino]ethoxy]-5-propan-2-ylphenol;dihydrochloride

2-methyl-4-[2-[methyl-[2-(4-phenylpiperazin-1-yl)ethyl]amino]ethoxy]-5-propan-2-ylphenol;dihydrochloride (PubChem CID 24841428) has the molecular formula C25H39Cl2N3O2 and a molecular weight of 484.51 g/mol. Its IUPAC name is 2-methyl-4-[2-[methyl-[2-(4-phenylpiperazin-1-yl)ethyl]amino]ethoxy]-5-propan-2-ylphenol;dihydrochloride.

Molecular Properties

Compound Name2-methyl-4-[2-[methyl-[2-(4-phenylpiperazin-1-yl)ethyl]amino]ethoxy]-5-propan-2-ylphenol;dihydrochloride
PubChem CID24841428
Molecular FormulaC25H39Cl2N3O2
Molecular Weight484.51 g/mol
Exact Mass483.24
IUPAC Name2-methyl-4-[2-[methyl-[2-(4-phenylpiperazin-1-yl)ethyl]amino]ethoxy]-5-propan-2-ylphenol;dihydrochloride
SMILESCc1cc(OCCN(C)CCN2CCN(c3ccccc3)CC2)c(C(C)C)cc1O.Cl.Cl
InChIInChI=1S/C25H37N3O2.2ClH/c1-20(2)23-19-24(29)21(3)18-25(23)30-17-16-26(4)10-11-27-12-14-28(15-13-27)22-8-6-5-7-9-22;;/h5-9,18-20,29H,10-17H2,1-4H3;2*1H
InChIKeyWMHUIMYWOIEOCF-UHFFFAOYSA-N
XLogP4.80
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-[methyl-[2-(4-phenylpiperazin-1-yl)ethyl]amino]ethoxy]-5-propan-2-ylphenol;dihydrochloride?
The IUPAC name of 2-methyl-4-[2-[methyl-[2-(4-phenylpiperazin-1-yl)ethyl]amino]ethoxy]-5-propan-2-ylphenol;dihydrochloride (CID 24841428) is 2-methyl-4-[2-[methyl-[2-(4-phenylpiperazin-1-yl)ethyl]amino]ethoxy]-5-propan-2-ylphenol;dihydrochloride.
What is the SMILES notation for 2-methyl-4-[2-[methyl-[2-(4-phenylpiperazin-1-yl)ethyl]amino]ethoxy]-5-propan-2-ylphenol;dihydrochloride?
The canonical SMILES for 2-methyl-4-[2-[methyl-[2-(4-phenylpiperazin-1-yl)ethyl]amino]ethoxy]-5-propan-2-ylphenol;dihydrochloride is Cc1cc(OCCN(C)CCN2CCN(c3ccccc3)CC2)c(C(C)C)cc1O.Cl.Cl.
What is the InChIKey of 2-methyl-4-[2-[methyl-[2-(4-phenylpiperazin-1-yl)ethyl]amino]ethoxy]-5-propan-2-ylphenol;dihydrochloride?
The InChIKey is WMHUIMYWOIEOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O2.2ClH/c1-20(2)23-19-24(29)21(3)18-25(23)30-17-16-26(4)10-11-27-12-14-28(15-13-27)22-8-6-5-7-9-22;;/h5-9,18-20,29H,10-17H2,1-4H3;2*1H.
What are the key properties of 2-methyl-4-[2-[methyl-[2-(4-phenylpiperazin-1-yl)ethyl]amino]ethoxy]-5-propan-2-ylphenol;dihydrochloride?
2-methyl-4-[2-[methyl-[2-(4-phenylpiperazin-1-yl)ethyl]amino]ethoxy]-5-propan-2-ylphenol;dihydrochloride has a molecular weight of 484.51 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-[methyl-[2-(4-phenylpiperazin-1-yl)ethyl]amino]ethoxy]-5-propan-2-ylphenol;dihydrochloride is sourced from PubChem (CID 24841428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).