2-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one

C17H22N4O2 — CID 135413937

IUPAC2-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one
SMILESCCN1CCN(C(=O)CCc2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C17H22N4O2/c1-2-20-9-11-21(12-10-20)16(22)8-7-15-18-14-6-4-3-5-13(14)17(23)19-15/h3-6H,2,7-12H2,1H3,(H,18,19,23)
InChIKeyNCHDBTQLQOPVSN-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.02
Rot. Bonds4

About 2-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one

2-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one (PubChem CID 135413937) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one
PubChem CID135413937
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name2-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one
SMILESCCN1CCN(C(=O)CCc2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C17H22N4O2/c1-2-20-9-11-21(12-10-20)16(22)8-7-15-18-14-6-4-3-5-13(14)17(23)19-15/h3-6H,2,7-12H2,1H3,(H,18,19,23)
InChIKeyNCHDBTQLQOPVSN-UHFFFAOYSA-N
XLogP1.02
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one (CID 135413937) is 2-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one is CCN1CCN(C(=O)CCc2nc3ccccc3c(=O)[nH]2)CC1.
What is the InChIKey of 2-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one?
The InChIKey is NCHDBTQLQOPVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-2-20-9-11-21(12-10-20)16(22)8-7-15-18-14-6-4-3-5-13(14)17(23)19-15/h3-6H,2,7-12H2,1H3,(H,18,19,23).
What are the key properties of 2-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one?
2-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one has a molecular weight of 314.39 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135413937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).