2-[1-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one

C20H23N3O3 — CID 135756556

IUPAC2-[1-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
SMILESCOc1ccc(CN(C)C(C)c2nc3ccccc3c(=O)[nH]2)cc1OC
InChIInChI=1S/C20H23N3O3/c1-13(19-21-16-8-6-5-7-15(16)20(24)22-19)23(2)12-14-9-10-17(25-3)18(11-14)26-4/h5-11,13H,12H2,1-4H3,(H,21,22,24)
InChIKeyHYBIHTDHVGVHKQ-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.13
Rot. Bonds6

About 2-[1-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one

2-[1-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one (PubChem CID 135756556) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-[1-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[1-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
PubChem CID135756556
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name2-[1-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
SMILESCOc1ccc(CN(C)C(C)c2nc3ccccc3c(=O)[nH]2)cc1OC
InChIInChI=1S/C20H23N3O3/c1-13(19-21-16-8-6-5-7-15(16)20(24)22-19)23(2)12-14-9-10-17(25-3)18(11-14)26-4/h5-11,13H,12H2,1-4H3,(H,21,22,24)
InChIKeyHYBIHTDHVGVHKQ-UHFFFAOYSA-N
XLogP3.13
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1R)-1-[(4-methoxyphenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
CID 135808076
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-[(1S)-1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]-3H-quinazolin-4-one
CID 135729642
2-[[methyl-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]amino]methyl]-3H-quinazolin-4-one
CID 135854712
2-[(1R)-1-[ethyl(methyl)amino]ethyl]-3H-quinazolin-4-one
CID 136877593
2-[(1R)-1-[methyl-[(2-methylphenyl)methyl]amino]ethyl]-3H-quinazolin-4-one
CID 135808748
2-[(1R)-1-[methyl-[(1S)-1-phenylethyl]amino]ethyl]-3H-quinazolin-4-one
CID 136794259
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-[(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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[1-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one (CID 135756556) is 2-[1-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[1-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[1-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one is COc1ccc(CN(C)C(C)c2nc3ccccc3c(=O)[nH]2)cc1OC.
What is the InChIKey of 2-[1-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one?
The InChIKey is HYBIHTDHVGVHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-13(19-21-16-8-6-5-7-15(16)20(24)22-19)23(2)12-14-9-10-17(25-3)18(11-14)26-4/h5-11,13H,12H2,1-4H3,(H,21,22,24).
What are the key properties of 2-[1-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one?
2-[1-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one has a molecular weight of 353.42 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135756556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).