2-[[3-(2,5-dimethylphenoxy)propyl-ethylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one

C24H31N3O4 — CID 135735115

IUPAC2-[[3-(2,5-dimethylphenoxy)propyl-ethylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCCN(CCCOc1cc(C)ccc1C)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1
InChIInChI=1S/C24H31N3O4/c1-6-27(10-7-11-31-20-12-16(2)8-9-17(20)3)15-23-25-19-14-22(30-5)21(29-4)13-18(19)24(28)26-23/h8-9,12-14H,6-7,10-11,15H2,1-5H3,(H,25,26,28)
InChIKeyGQHVTMYFQOHVQU-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.85
Rot. Bonds10

About 2-[[3-(2,5-dimethylphenoxy)propyl-ethylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one

2-[[3-(2,5-dimethylphenoxy)propyl-ethylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one (PubChem CID 135735115) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-[[3-(2,5-dimethylphenoxy)propyl-ethylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[3-(2,5-dimethylphenoxy)propyl-ethylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
PubChem CID135735115
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name2-[[3-(2,5-dimethylphenoxy)propyl-ethylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCCN(CCCOc1cc(C)ccc1C)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1
InChIInChI=1S/C24H31N3O4/c1-6-27(10-7-11-31-20-12-16(2)8-9-17(20)3)15-23-25-19-14-22(30-5)21(29-4)13-18(19)24(28)26-23/h8-9,12-14H,6-7,10-11,15H2,1-5H3,(H,25,26,28)
InChIKeyGQHVTMYFQOHVQU-UHFFFAOYSA-N
XLogP3.85
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135519701
2-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135415520
2-[[ethyl-[(3-methoxyphenyl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135808562
2-[[ethyl-[(2-methoxyphenyl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135739497
2-[[ethyl-[(4-nitrophenyl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135808598
2-[[ethyl(pyrimidin-2-yl)amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135697707
2-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 136919694
2-[[ethyl(piperidin-4-ylmethyl)amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 137154641
N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2-methyl-5-methylsulfanylbenzamide
CID 135949353
methyl 3-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]benzoate
CID 135808592
(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethyl-[2-(2-methylphenoxy)ethyl]azanium
CID 135808535
2-[[ethyl-[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 136733875

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,5-dimethylphenoxy)propyl-ethylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The IUPAC name of 2-[[3-(2,5-dimethylphenoxy)propyl-ethylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one (CID 135735115) is 2-[[3-(2,5-dimethylphenoxy)propyl-ethylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[3-(2,5-dimethylphenoxy)propyl-ethylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The canonical SMILES for 2-[[3-(2,5-dimethylphenoxy)propyl-ethylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one is CCN(CCCOc1cc(C)ccc1C)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1.
What is the InChIKey of 2-[[3-(2,5-dimethylphenoxy)propyl-ethylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The InChIKey is GQHVTMYFQOHVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-6-27(10-7-11-31-20-12-16(2)8-9-17(20)3)15-23-25-19-14-22(30-5)21(29-4)13-18(19)24(28)26-23/h8-9,12-14H,6-7,10-11,15H2,1-5H3,(H,25,26,28).
What are the key properties of 2-[[3-(2,5-dimethylphenoxy)propyl-ethylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
2-[[3-(2,5-dimethylphenoxy)propyl-ethylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one has a molecular weight of 425.53 g/mol, XLogP of 3.85, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,5-dimethylphenoxy)propyl-ethylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one is sourced from PubChem (CID 135735115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).