2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one

C23H26N4O2 — CID 135535677

IUPAC2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
SMILESCc1cccc(N2CCN(C(=O)CCc3nc4ccccc4c(=O)[nH]3)CC2)c1C
InChIInChI=1S/C23H26N4O2/c1-16-6-5-9-20(17(16)2)26-12-14-27(15-13-26)22(28)11-10-21-24-19-8-4-3-7-18(19)23(29)25-21/h3-9H,10-15H2,1-2H3,(H,24,25,29)
InChIKeyXFQGVSIYCOTVFP-UHFFFAOYSA-N
MW390.49 g/mol
LogP2.82
Rot. Bonds4

About 2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one

2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one (PubChem CID 135535677) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
PubChem CID135535677
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
SMILESCc1cccc(N2CCN(C(=O)CCc3nc4ccccc4c(=O)[nH]3)CC2)c1C
InChIInChI=1S/C23H26N4O2/c1-16-6-5-9-20(17(16)2)26-12-14-27(15-13-26)22(28)11-10-21-24-19-8-4-3-7-18(19)23(29)25-21/h3-9H,10-15H2,1-2H3,(H,24,25,29)
InChIKeyXFQGVSIYCOTVFP-UHFFFAOYSA-N
XLogP2.82
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one (CID 135535677) is 2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one is Cc1cccc(N2CCN(C(=O)CCc3nc4ccccc4c(=O)[nH]3)CC2)c1C.
What is the InChIKey of 2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one?
The InChIKey is XFQGVSIYCOTVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-16-6-5-9-20(17(16)2)26-12-14-27(15-13-26)22(28)11-10-21-24-19-8-4-3-7-18(19)23(29)25-21/h3-9H,10-15H2,1-2H3,(H,24,25,29).
What are the key properties of 2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one?
2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one has a molecular weight of 390.49 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135535677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).