2-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-1,3-dihydroquinazolin-4-one

C18H18N2O3 — CID 2920345

IUPAC2-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-1,3-dihydroquinazolin-4-one
SMILESCC1(CCc2ccc3c(c2)OCO3)NC(=O)c2ccccc2N1
InChIInChI=1S/C18H18N2O3/c1-18(19-14-5-3-2-4-13(14)17(21)20-18)9-8-12-6-7-15-16(10-12)23-11-22-15/h2-7,10,19H,8-9,11H2,1H3,(H,20,21)
InChIKeyDQRJVWQUFDYTEQ-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.92
Rot. Bonds3

About 2-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-1,3-dihydroquinazolin-4-one

2-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-1,3-dihydroquinazolin-4-one (PubChem CID 2920345) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-1,3-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-1,3-dihydroquinazolin-4-one
PubChem CID2920345
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-1,3-dihydroquinazolin-4-one
SMILESCC1(CCc2ccc3c(c2)OCO3)NC(=O)c2ccccc2N1
InChIInChI=1S/C18H18N2O3/c1-18(19-14-5-3-2-4-13(14)17(21)20-18)9-8-12-6-7-15-16(10-12)23-11-22-15/h2-7,10,19H,8-9,11H2,1H3,(H,20,21)
InChIKeyDQRJVWQUFDYTEQ-UHFFFAOYSA-N
XLogP2.92
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methylpiperidine-2,6-dione
CID 63156202
4-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methylpyrrolidin-2-one
CID 66109327
5-[2-(1,3-benzodioxol-5-yl)ethyl]-5-methyl-1,4-dihydroimidazol-2-amine
CID 79510222
(3S)-3'-(1,3-benzodioxol-5-ylmethyl)spiro[1H-indole-3,2'-1H-quinazoline]-2,4'-dione
CID 51717202
3-(1,3-benzodioxol-5-yl)-N-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]propanamide
CID 46657706
5-(1,3-benzodioxol-5-ylmethyl)-5-methylpyrrolidin-2-one
CID 104687362
1'-(1,3-benzodioxole-5-carbonyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 46169385
2-(1,3-benzodioxol-5-ylmethyl)indene-1,3-dione
CID 171384168
3-[4-(1,3-benzodioxol-5-yl)butan-2-ylidene]pyrrolidine-2,5-dione
CID 77039971
2-[4-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methylacetamide
CID 51106618
5-[2-(1,3-benzodioxol-5-yl)ethyl]-6-[6-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3-benzodioxol-5-yl]-1,3-benzodioxole
CID 172870982
(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1H-indol-2-one
CID 964069

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-1,3-dihydroquinazolin-4-one?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-1,3-dihydroquinazolin-4-one (CID 2920345) is 2-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-1,3-dihydroquinazolin-4-one.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-1,3-dihydroquinazolin-4-one?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-1,3-dihydroquinazolin-4-one is CC1(CCc2ccc3c(c2)OCO3)NC(=O)c2ccccc2N1.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-1,3-dihydroquinazolin-4-one?
The InChIKey is DQRJVWQUFDYTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-18(19-14-5-3-2-4-13(14)17(21)20-18)9-8-12-6-7-15-16(10-12)23-11-22-15/h2-7,10,19H,8-9,11H2,1H3,(H,20,21).
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-1,3-dihydroquinazolin-4-one?
2-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-1,3-dihydroquinazolin-4-one has a molecular weight of 310.35 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-1,3-dihydroquinazolin-4-one is sourced from PubChem (CID 2920345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).