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

C19H19N3O3 — CID 135600134

IUPAC2-[[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]-3H-quinazolin-4-one
SMILESC[C@H](NCc1nc2ccccc2c(=O)[nH]1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H19N3O3/c1-12(13-6-7-16-17(10-13)25-9-8-24-16)20-11-18-21-15-5-3-2-4-14(15)19(23)22-18/h2-7,10,12,20H,8-9,11H2,1H3,(H,21,22,23)/t12-/m0/s1
InChIKeyXRFYHFAWXOQVKP-LBPRGKRZSA-N
MW337.38 g/mol
LogP2.55
Rot. Bonds4

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

2-[[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]-3H-quinazolin-4-one (PubChem CID 135600134) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-[[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]-3H-quinazolin-4-one
PubChem CID135600134
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name2-[[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]-3H-quinazolin-4-one
SMILESC[C@H](NCc1nc2ccccc2c(=O)[nH]1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H19N3O3/c1-12(13-6-7-16-17(10-13)25-9-8-24-16)20-11-18-21-15-5-3-2-4-14(15)19(23)22-18/h2-7,10,12,20H,8-9,11H2,1H3,(H,21,22,23)/t12-/m0/s1
InChIKeyXRFYHFAWXOQVKP-LBPRGKRZSA-N
XLogP2.55
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]-8-methyl-3H-quinazolin-4-one
CID 135964301
2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-3H-quinazolin-4-one
CID 135809077
2-[1-(1,3-benzodioxol-5-yl)ethylamino]-3H-quinazolin-4-one
CID 137264134
2-[[[(1R)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]amino]methyl]-3H-quinazolin-4-one
CID 135751472
6,7-dimethoxy-2-[[[(1R)-1-phenylethyl]amino]methyl]-3H-quinazolin-4-one
CID 135767367
N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 135821016
2-[(1-methylsulfinylpropan-2-ylamino)methyl]-3H-quinazolin-4-one
CID 136931896
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135711264
methyl 4-oxo-2-[[1-(4-phenylphenyl)ethylamino]methyl]-3H-quinazoline-7-carboxylate
CID 135997872
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylquinoline-4-carboxamide
CID 40811970
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135616506
7-methyl-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 136662226

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]-3H-quinazolin-4-one (CID 135600134) is 2-[[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]-3H-quinazolin-4-one is C[C@H](NCc1nc2ccccc2c(=O)[nH]1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]-3H-quinazolin-4-one?
The InChIKey is XRFYHFAWXOQVKP-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-12(13-6-7-16-17(10-13)25-9-8-24-16)20-11-18-21-15-5-3-2-4-14(15)19(23)22-18/h2-7,10,12,20H,8-9,11H2,1H3,(H,21,22,23)/t12-/m0/s1.
What are the key properties of 2-[[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]-3H-quinazolin-4-one?
2-[[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]-3H-quinazolin-4-one has a molecular weight of 337.38 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135600134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).