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

C21H23ClN4O2 — CID 118796623

IUPAC1-[4-(3-chlorophenyl)piperazin-1-yl]-3-quinazolin-4-yloxypropan-2-ol
SMILESOC(COc1ncnc2ccccc12)CN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H23ClN4O2/c22-16-4-3-5-17(12-16)26-10-8-25(9-11-26)13-18(27)14-28-21-19-6-1-2-7-20(19)23-15-24-21/h1-7,12,15,18,27H,8-11,13-14H2
InChIKeyPBVMZTYHLDTQAD-UHFFFAOYSA-N
MW398.89 g/mol
LogP2.85
Rot. Bonds6

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

1-[4-(3-chlorophenyl)piperazin-1-yl]-3-quinazolin-4-yloxypropan-2-ol (PubChem CID 118796623) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-quinazolin-4-yloxypropan-2-ol.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)piperazin-1-yl]-3-quinazolin-4-yloxypropan-2-ol
PubChem CID118796623
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name1-[4-(3-chlorophenyl)piperazin-1-yl]-3-quinazolin-4-yloxypropan-2-ol
SMILESOC(COc1ncnc2ccccc12)CN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H23ClN4O2/c22-16-4-3-5-17(12-16)26-10-8-25(9-11-26)13-18(27)14-28-21-19-6-1-2-7-20(19)23-15-24-21/h1-7,12,15,18,27H,8-11,13-14H2
InChIKeyPBVMZTYHLDTQAD-UHFFFAOYSA-N
XLogP2.85
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-quinazolin-4-yloxypropan-2-ol?
The IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-quinazolin-4-yloxypropan-2-ol (CID 118796623) is 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-quinazolin-4-yloxypropan-2-ol.
What is the SMILES notation for 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-quinazolin-4-yloxypropan-2-ol?
The canonical SMILES for 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-quinazolin-4-yloxypropan-2-ol is OC(COc1ncnc2ccccc12)CN1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-quinazolin-4-yloxypropan-2-ol?
The InChIKey is PBVMZTYHLDTQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c22-16-4-3-5-17(12-16)26-10-8-25(9-11-26)13-18(27)14-28-21-19-6-1-2-7-20(19)23-15-24-21/h1-7,12,15,18,27H,8-11,13-14H2.
What are the key properties of 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-quinazolin-4-yloxypropan-2-ol?
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-quinazolin-4-yloxypropan-2-ol has a molecular weight of 398.89 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-quinazolin-4-yloxypropan-2-ol is sourced from PubChem (CID 118796623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).