1-[bis(4-chlorophenyl)methoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride

C25H28Cl3N3O2 — CID 15944809

IUPAC1-[bis(4-chlorophenyl)methoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride
SMILESCl.OC(COC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C25H27Cl2N3O2.ClH/c26-21-8-4-19(5-9-21)25(20-6-10-22(27)11-7-20)32-18-23(31)17-29-13-15-30(16-14-29)24-3-1-2-12-28-24;/h1-12,23,25,31H,13-18H2;1H
InChIKeyXSYBTEPJWXZKLV-UHFFFAOYSA-N
MW508.88 g/mol
LogP5.10
Rot. Bonds8

About 1-[bis(4-chlorophenyl)methoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride

1-[bis(4-chlorophenyl)methoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride (PubChem CID 15944809) has the molecular formula C25H28Cl3N3O2 and a molecular weight of 508.88 g/mol. Its IUPAC name is 1-[bis(4-chlorophenyl)methoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[bis(4-chlorophenyl)methoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride
PubChem CID15944809
Molecular FormulaC25H28Cl3N3O2
Molecular Weight508.88 g/mol
Exact Mass507.12
IUPAC Name1-[bis(4-chlorophenyl)methoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride
SMILESCl.OC(COC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C25H27Cl2N3O2.ClH/c26-21-8-4-19(5-9-21)25(20-6-10-22(27)11-7-20)32-18-23(31)17-29-13-15-30(16-14-29)24-3-1-2-12-28-24;/h1-12,23,25,31H,13-18H2;1H
InChIKeyXSYBTEPJWXZKLV-UHFFFAOYSA-N
XLogP5.10
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.88
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-chlorophenyl)methoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride?
The IUPAC name of 1-[bis(4-chlorophenyl)methoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride (CID 15944809) is 1-[bis(4-chlorophenyl)methoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[bis(4-chlorophenyl)methoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride?
The canonical SMILES for 1-[bis(4-chlorophenyl)methoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride is Cl.OC(COC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)CN1CCN(c2ccccn2)CC1.
What is the InChIKey of 1-[bis(4-chlorophenyl)methoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride?
The InChIKey is XSYBTEPJWXZKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N3O2.ClH/c26-21-8-4-19(5-9-21)25(20-6-10-22(27)11-7-20)32-18-23(31)17-29-13-15-30(16-14-29)24-3-1-2-12-28-24;/h1-12,23,25,31H,13-18H2;1H.
What are the key properties of 1-[bis(4-chlorophenyl)methoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride?
1-[bis(4-chlorophenyl)methoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride has a molecular weight of 508.88 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-chlorophenyl)methoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride is sourced from PubChem (CID 15944809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).