2-[1-(1,3-benzodioxol-5-yl)ethylamino]-3H-quinazolin-4-one

C17H15N3O3 — CID 137264134

IUPAC2-[1-(1,3-benzodioxol-5-yl)ethylamino]-3H-quinazolin-4-one
SMILESCC(Nc1nc2ccccc2c(=O)[nH]1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H15N3O3/c1-10(11-6-7-14-15(8-11)23-9-22-14)18-17-19-13-5-3-2-4-12(13)16(21)20-17/h2-8,10H,9H2,1H3,(H2,18,19,20,21)
InChIKeyLDIWSVMXZYWSLV-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.82
Rot. Bonds3

About 2-[1-(1,3-benzodioxol-5-yl)ethylamino]-3H-quinazolin-4-one

2-[1-(1,3-benzodioxol-5-yl)ethylamino]-3H-quinazolin-4-one (PubChem CID 137264134) has the molecular formula C17H15N3O3 and a molecular weight of 309.32 g/mol. Its IUPAC name is 2-[1-(1,3-benzodioxol-5-yl)ethylamino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[1-(1,3-benzodioxol-5-yl)ethylamino]-3H-quinazolin-4-one
PubChem CID137264134
Molecular FormulaC17H15N3O3
Molecular Weight309.32 g/mol
Exact Mass309.11
IUPAC Name2-[1-(1,3-benzodioxol-5-yl)ethylamino]-3H-quinazolin-4-one
SMILESCC(Nc1nc2ccccc2c(=O)[nH]1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H15N3O3/c1-10(11-6-7-14-15(8-11)23-9-22-14)18-17-19-13-5-3-2-4-12(13)16(21)20-17/h2-8,10H,9H2,1H3,(H2,18,19,20,21)
InChIKeyLDIWSVMXZYWSLV-UHFFFAOYSA-N
XLogP2.82
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]-3H-quinazolin-4-one
CID 135600134
N-[1-(1,3-benzodioxol-5-yl)ethyl]aniline
CID 42841562
N-[4-[1-[(4-oxo-3H-quinazolin-2-yl)amino]ethyl]phenyl]cyclopropanecarboxamide
CID 136580210
6-chloro-2-[[(1S)-1-phenylethyl]amino]-3H-quinazolin-4-one
CID 135450956
2-[(1S)-1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]ethyl]-3H-quinazolin-4-one
CID 135729642
2-[1-(1,3-thiazol-2-yl)ethylamino]-3H-quinazolin-4-one
CID 167753419
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide
CID 51196146
(2S)-3-methyl-2-[(4-oxo-3H-quinazolin-2-yl)amino]butanoic acid
CID 137098060
N-[1-(4-methoxyphenyl)ethyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine
CID 82562813
2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one
CID 135471876
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2,3-dichloroaniline
CID 43106297
2-[[(1R)-1-[(2S)-oxolan-2-yl]ethyl]amino]-3H-quinazolin-4-one
CID 136747997

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)ethylamino]-3H-quinazolin-4-one?
The IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)ethylamino]-3H-quinazolin-4-one (CID 137264134) is 2-[1-(1,3-benzodioxol-5-yl)ethylamino]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[1-(1,3-benzodioxol-5-yl)ethylamino]-3H-quinazolin-4-one?
The canonical SMILES for 2-[1-(1,3-benzodioxol-5-yl)ethylamino]-3H-quinazolin-4-one is CC(Nc1nc2ccccc2c(=O)[nH]1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1-(1,3-benzodioxol-5-yl)ethylamino]-3H-quinazolin-4-one?
The InChIKey is LDIWSVMXZYWSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-10(11-6-7-14-15(8-11)23-9-22-14)18-17-19-13-5-3-2-4-12(13)16(21)20-17/h2-8,10H,9H2,1H3,(H2,18,19,20,21).
What are the key properties of 2-[1-(1,3-benzodioxol-5-yl)ethylamino]-3H-quinazolin-4-one?
2-[1-(1,3-benzodioxol-5-yl)ethylamino]-3H-quinazolin-4-one has a molecular weight of 309.32 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzodioxol-5-yl)ethylamino]-3H-quinazolin-4-one is sourced from PubChem (CID 137264134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).