2-[(1S)-1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]-3H-quinazolin-4-one

C19H19N3O3 — CID 135729642

IUPAC2-[(1S)-1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]-3H-quinazolin-4-one
SMILESC[C@@H](c1nc2ccccc2c(=O)[nH]1)N(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H19N3O3/c1-12(18-20-15-6-4-3-5-14(15)19(23)21-18)22(2)10-13-7-8-16-17(9-13)25-11-24-16/h3-9,12H,10-11H2,1-2H3,(H,20,21,23)/t12-/m0/s1
InChIKeyFSHORFWSROAITP-LBPRGKRZSA-N
MW337.38 g/mol
LogP2.84
Rot. Bonds4

About 2-[(1S)-1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]-3H-quinazolin-4-one

2-[(1S)-1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]-3H-quinazolin-4-one (PubChem CID 135729642) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-[(1S)-1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]-3H-quinazolin-4-one
PubChem CID135729642
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name2-[(1S)-1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]-3H-quinazolin-4-one
SMILESC[C@@H](c1nc2ccccc2c(=O)[nH]1)N(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H19N3O3/c1-12(18-20-15-6-4-3-5-14(15)19(23)21-18)22(2)10-13-7-8-16-17(9-13)25-11-24-16/h3-9,12H,10-11H2,1-2H3,(H,20,21,23)/t12-/m0/s1
InChIKeyFSHORFWSROAITP-LBPRGKRZSA-N
XLogP2.84
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
CID 135756556
2-[1-[(3-fluorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
CID 136952627
2-[(1S)-1-[(4-tert-butylphenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
CID 135808725
2-[(1R)-1-[(4-methoxyphenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
CID 135808076
2-[[methyl-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]amino]methyl]-3H-quinazolin-4-one
CID 135854712
2-[(1R)-1-[methyl-[(2-methylphenyl)methyl]amino]ethyl]-3H-quinazolin-4-one
CID 135808748
2-[(1R)-1-[(2-chlorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
CID 135830376
2-[1-[(2-fluorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
CID 135899716
2-[(1R)-1-[ethyl(methyl)amino]ethyl]-3H-quinazolin-4-one
CID 136877593
2-[(1R)-1-[(2,4-dichlorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
CID 135926783
2-[(1S)-1-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
CID 135811803
2-[(1R)-1-[methyl-[(1S)-1-phenylethyl]amino]ethyl]-3H-quinazolin-4-one
CID 136794259

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]-3H-quinazolin-4-one (CID 135729642) is 2-[(1S)-1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]-3H-quinazolin-4-one is C[C@@H](c1nc2ccccc2c(=O)[nH]1)N(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[(1S)-1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]-3H-quinazolin-4-one?
The InChIKey is FSHORFWSROAITP-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-12(18-20-15-6-4-3-5-14(15)19(23)21-18)22(2)10-13-7-8-16-17(9-13)25-11-24-16/h3-9,12H,10-11H2,1-2H3,(H,20,21,23)/t12-/m0/s1.
What are the key properties of 2-[(1S)-1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]-3H-quinazolin-4-one?
2-[(1S)-1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]-3H-quinazolin-4-one has a molecular weight of 337.38 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135729642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).