2-[1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]propyl]-3-ethylquinazolin-4-one

C25H28N4O4 — CID 42714784

IUPAC2-[1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]propyl]-3-ethylquinazolin-4-one
SMILESCCC(c1nc2ccccc2c(=O)n1CC)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H28N4O4/c1-3-20(23-26-19-8-6-5-7-18(19)25(31)29(23)4-2)27-11-13-28(14-12-27)24(30)17-9-10-21-22(15-17)33-16-32-21/h5-10,15,20H,3-4,11-14,16H2,1-2H3
InChIKeyLRYYYQWMUXQADN-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.05
Rot. Bonds5

About 2-[1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]propyl]-3-ethylquinazolin-4-one

2-[1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]propyl]-3-ethylquinazolin-4-one (PubChem CID 42714784) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-[1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]propyl]-3-ethylquinazolin-4-one.

Molecular Properties

Compound Name2-[1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]propyl]-3-ethylquinazolin-4-one
PubChem CID42714784
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name2-[1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]propyl]-3-ethylquinazolin-4-one
SMILESCCC(c1nc2ccccc2c(=O)n1CC)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H28N4O4/c1-3-20(23-26-19-8-6-5-7-18(19)25(31)29(23)4-2)27-11-13-28(14-12-27)24(30)17-9-10-21-22(15-17)33-16-32-21/h5-10,15,20H,3-4,11-14,16H2,1-2H3
InChIKeyLRYYYQWMUXQADN-UHFFFAOYSA-N
XLogP3.05
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]propyl]-3-ethylquinazolin-4-one with MolForge

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Related Compounds

2-[1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]propyl]-3-ethylquinazolin-4-one
CID 42714771
3-ethyl-2-[1-[4-(3-phenylpropanoyl)piperazin-1-yl]propyl]quinazolin-4-one
CID 42714780
2-[1-[4-(4-nitrobenzoyl)piperazin-1-yl]propyl]-3-propylquinazolin-4-one
CID 42715232
2-[1-[4-(4-chlorobenzoyl)piperazin-1-yl]propyl]-3-methylquinazolin-4-one
CID 42657432
2-[1-[4-(4-chlorobenzoyl)piperazin-1-yl]ethyl]-3-ethylquinazolin-4-one
CID 42717155
3-ethyl-2-(1-piperazin-1-ylpropyl)quinazolin-4-one
CID 3400950
2-[1-[4-(2,2-dichloroacetyl)piperazin-1-yl]propyl]-3-propylquinazolin-4-one
CID 42715229
N-(2-methoxyethyl)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]propyl]-1,3-benzodioxole-5-carboxamide
CID 42713661
1,3-benzodioxol-5-yl-[4-[(1S)-1,2-diphenylethyl]piperazin-1-yl]methanone
CID 143935519
N-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-N-propyl-1,3-benzodioxole-5-carboxamide
CID 42711779
3-(2-methoxyethyl)-2-[1-(4-propanoylpiperazin-1-yl)propyl]quinazolin-4-one
CID 42714988
3-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-propylquinoxalin-2-one
CID 53131490

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]propyl]-3-ethylquinazolin-4-one?
The IUPAC name of 2-[1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]propyl]-3-ethylquinazolin-4-one (CID 42714784) is 2-[1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]propyl]-3-ethylquinazolin-4-one.
What is the SMILES notation for 2-[1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]propyl]-3-ethylquinazolin-4-one?
The canonical SMILES for 2-[1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]propyl]-3-ethylquinazolin-4-one is CCC(c1nc2ccccc2c(=O)n1CC)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 2-[1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]propyl]-3-ethylquinazolin-4-one?
The InChIKey is LRYYYQWMUXQADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-3-20(23-26-19-8-6-5-7-18(19)25(31)29(23)4-2)27-11-13-28(14-12-27)24(30)17-9-10-21-22(15-17)33-16-32-21/h5-10,15,20H,3-4,11-14,16H2,1-2H3.
What are the key properties of 2-[1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]propyl]-3-ethylquinazolin-4-one?
2-[1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]propyl]-3-ethylquinazolin-4-one has a molecular weight of 448.52 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]propyl]-3-ethylquinazolin-4-one is sourced from PubChem (CID 42714784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).