2-[[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]-8-methyl-3H-quinazolin-4-one

C20H21N3O3 — CID 135964301

IUPAC2-[[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]-8-methyl-3H-quinazolin-4-one
SMILESCc1cccc2c(=O)[nH]c(CN[C@H](C)c3ccc4c(c3)OCCO4)nc12
InChIInChI=1S/C20H21N3O3/c1-12-4-3-5-15-19(12)22-18(23-20(15)24)11-21-13(2)14-6-7-16-17(10-14)26-9-8-25-16/h3-7,10,13,21H,8-9,11H2,1-2H3,(H,22,23,24)/t13-/m1/s1
InChIKeyWNSVKLVMBGJVLS-CYBMUJFWSA-N
MW351.41 g/mol
LogP2.85
Rot. Bonds4

About 2-[[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]-8-methyl-3H-quinazolin-4-one

2-[[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]-8-methyl-3H-quinazolin-4-one (PubChem CID 135964301) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 2-[[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]-8-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]-8-methyl-3H-quinazolin-4-one
PubChem CID135964301
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name2-[[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]-8-methyl-3H-quinazolin-4-one
SMILESCc1cccc2c(=O)[nH]c(CN[C@H](C)c3ccc4c(c3)OCCO4)nc12
InChIInChI=1S/C20H21N3O3/c1-12-4-3-5-15-19(12)22-18(23-20(15)24)11-21-13(2)14-6-7-16-17(10-14)26-9-8-25-16/h3-7,10,13,21H,8-9,11H2,1-2H3,(H,22,23,24)/t13-/m1/s1
InChIKeyWNSVKLVMBGJVLS-CYBMUJFWSA-N
XLogP2.85
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]-8-methyl-3H-quinazolin-4-one?
The IUPAC name of 2-[[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]-8-methyl-3H-quinazolin-4-one (CID 135964301) is 2-[[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]-8-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]-8-methyl-3H-quinazolin-4-one?
The canonical SMILES for 2-[[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]-8-methyl-3H-quinazolin-4-one is Cc1cccc2c(=O)[nH]c(CN[C@H](C)c3ccc4c(c3)OCCO4)nc12.
What is the InChIKey of 2-[[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]-8-methyl-3H-quinazolin-4-one?
The InChIKey is WNSVKLVMBGJVLS-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-12-4-3-5-15-19(12)22-18(23-20(15)24)11-21-13(2)14-6-7-16-17(10-14)26-9-8-25-16/h3-7,10,13,21H,8-9,11H2,1-2H3,(H,22,23,24)/t13-/m1/s1.
What are the key properties of 2-[[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]-8-methyl-3H-quinazolin-4-one?
2-[[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]-8-methyl-3H-quinazolin-4-one has a molecular weight of 351.41 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]-8-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 135964301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).