1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-quinazolin-4-yloxypropan-2-ol

C21H22Cl2N4O2 — CID 118796632

IUPAC1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-quinazolin-4-yloxypropan-2-ol
SMILESOC(COc1ncnc2ccccc12)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C21H22Cl2N4O2/c22-18-6-5-15(11-19(18)23)27-9-7-26(8-10-27)12-16(28)13-29-21-17-3-1-2-4-20(17)24-14-25-21/h1-6,11,14,16,28H,7-10,12-13H2
InChIKeyJRAVSSVQUHVZMC-UHFFFAOYSA-N
MW433.34 g/mol
LogP3.50
Rot. Bonds6

About 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-quinazolin-4-yloxypropan-2-ol

1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-quinazolin-4-yloxypropan-2-ol (PubChem CID 118796632) has the molecular formula C21H22Cl2N4O2 and a molecular weight of 433.34 g/mol. Its IUPAC name is 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-quinazolin-4-yloxypropan-2-ol.

Molecular Properties

Compound Name1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-quinazolin-4-yloxypropan-2-ol
PubChem CID118796632
Molecular FormulaC21H22Cl2N4O2
Molecular Weight433.34 g/mol
Exact Mass432.11
IUPAC Name1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-quinazolin-4-yloxypropan-2-ol
SMILESOC(COc1ncnc2ccccc12)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C21H22Cl2N4O2/c22-18-6-5-15(11-19(18)23)27-9-7-26(8-10-27)12-16(28)13-29-21-17-3-1-2-4-20(17)24-14-25-21/h1-6,11,14,16,28H,7-10,12-13H2
InChIKeyJRAVSSVQUHVZMC-UHFFFAOYSA-N
XLogP3.50
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.34
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-quinazolin-4-yloxypropan-2-ol?
The IUPAC name of 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-quinazolin-4-yloxypropan-2-ol (CID 118796632) is 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-quinazolin-4-yloxypropan-2-ol.
What is the SMILES notation for 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-quinazolin-4-yloxypropan-2-ol?
The canonical SMILES for 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-quinazolin-4-yloxypropan-2-ol is OC(COc1ncnc2ccccc12)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-quinazolin-4-yloxypropan-2-ol?
The InChIKey is JRAVSSVQUHVZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4O2/c22-18-6-5-15(11-19(18)23)27-9-7-26(8-10-27)12-16(28)13-29-21-17-3-1-2-4-20(17)24-14-25-21/h1-6,11,14,16,28H,7-10,12-13H2.
What are the key properties of 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-quinazolin-4-yloxypropan-2-ol?
1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-quinazolin-4-yloxypropan-2-ol has a molecular weight of 433.34 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-quinazolin-4-yloxypropan-2-ol is sourced from PubChem (CID 118796632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).