4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]-2-methyl-5-propan-2-ylphenol;hydrochloride

C22H30Cl2N2O2 — CID 20846536

IUPAC4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]-2-methyl-5-propan-2-ylphenol;hydrochloride
SMILESCc1cc(OCCN2CCN(c3cccc(Cl)c3)CC2)c(C(C)C)cc1O.Cl
InChIInChI=1S/C22H29ClN2O2.ClH/c1-16(2)20-15-21(26)17(3)13-22(20)27-12-11-24-7-9-25(10-8-24)19-6-4-5-18(23)14-19;/h4-6,13-16,26H,7-12H2,1-3H3;1H
InChIKeyOHVLKUSOWZGWJN-UHFFFAOYSA-N
MW425.40 g/mol
LogP5.10
Rot. Bonds6

About 4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]-2-methyl-5-propan-2-ylphenol;hydrochloride

4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]-2-methyl-5-propan-2-ylphenol;hydrochloride (PubChem CID 20846536) has the molecular formula C22H30Cl2N2O2 and a molecular weight of 425.40 g/mol. Its IUPAC name is 4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]-2-methyl-5-propan-2-ylphenol;hydrochloride.

Molecular Properties

Compound Name4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]-2-methyl-5-propan-2-ylphenol;hydrochloride
PubChem CID20846536
Molecular FormulaC22H30Cl2N2O2
Molecular Weight425.40 g/mol
Exact Mass424.17
IUPAC Name4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]-2-methyl-5-propan-2-ylphenol;hydrochloride
SMILESCc1cc(OCCN2CCN(c3cccc(Cl)c3)CC2)c(C(C)C)cc1O.Cl
InChIInChI=1S/C22H29ClN2O2.ClH/c1-16(2)20-15-21(26)17(3)13-22(20)27-12-11-24-7-9-25(10-8-24)19-6-4-5-18(23)14-19;/h4-6,13-16,26H,7-12H2,1-3H3;1H
InChIKeyOHVLKUSOWZGWJN-UHFFFAOYSA-N
XLogP5.10
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.40
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]-2-methyl-5-propan-2-ylphenol;hydrochloride?
The IUPAC name of 4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]-2-methyl-5-propan-2-ylphenol;hydrochloride (CID 20846536) is 4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]-2-methyl-5-propan-2-ylphenol;hydrochloride.
What is the SMILES notation for 4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]-2-methyl-5-propan-2-ylphenol;hydrochloride?
The canonical SMILES for 4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]-2-methyl-5-propan-2-ylphenol;hydrochloride is Cc1cc(OCCN2CCN(c3cccc(Cl)c3)CC2)c(C(C)C)cc1O.Cl.
What is the InChIKey of 4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]-2-methyl-5-propan-2-ylphenol;hydrochloride?
The InChIKey is OHVLKUSOWZGWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O2.ClH/c1-16(2)20-15-21(26)17(3)13-22(20)27-12-11-24-7-9-25(10-8-24)19-6-4-5-18(23)14-19;/h4-6,13-16,26H,7-12H2,1-3H3;1H.
What are the key properties of 4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]-2-methyl-5-propan-2-ylphenol;hydrochloride?
4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]-2-methyl-5-propan-2-ylphenol;hydrochloride has a molecular weight of 425.40 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]-2-methyl-5-propan-2-ylphenol;hydrochloride is sourced from PubChem (CID 20846536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).