2-[[1-(3,4-diethoxyphenyl)ethylamino]methyl]-3-(4-ethoxyphenyl)quinazolin-4-one

C29H33N3O4 — CID 47010930

IUPAC2-[[1-(3,4-diethoxyphenyl)ethylamino]methyl]-3-(4-ethoxyphenyl)quinazolin-4-one
SMILESCCOc1ccc(-n2c(CNC(C)c3ccc(OCC)c(OCC)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C29H33N3O4/c1-5-34-23-15-13-22(14-16-23)32-28(31-25-11-9-8-10-24(25)29(32)33)19-30-20(4)21-12-17-26(35-6-2)27(18-21)36-7-3/h8-18,20,30H,5-7,19H2,1-4H3
InChIKeyMQYIRIBSLHSPHB-UHFFFAOYSA-N
MW487.60 g/mol
LogP5.43
Rot. Bonds11

About 2-[[1-(3,4-diethoxyphenyl)ethylamino]methyl]-3-(4-ethoxyphenyl)quinazolin-4-one

2-[[1-(3,4-diethoxyphenyl)ethylamino]methyl]-3-(4-ethoxyphenyl)quinazolin-4-one (PubChem CID 47010930) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is 2-[[1-(3,4-diethoxyphenyl)ethylamino]methyl]-3-(4-ethoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[[1-(3,4-diethoxyphenyl)ethylamino]methyl]-3-(4-ethoxyphenyl)quinazolin-4-one
PubChem CID47010930
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Name2-[[1-(3,4-diethoxyphenyl)ethylamino]methyl]-3-(4-ethoxyphenyl)quinazolin-4-one
SMILESCCOc1ccc(-n2c(CNC(C)c3ccc(OCC)c(OCC)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C29H33N3O4/c1-5-34-23-15-13-22(14-16-23)32-28(31-25-11-9-8-10-24(25)29(32)33)19-30-20(4)21-12-17-26(35-6-2)27(18-21)36-7-3/h8-18,20,30H,5-7,19H2,1-4H3
InChIKeyMQYIRIBSLHSPHB-UHFFFAOYSA-N
XLogP5.43
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[1-(3,4-diethoxyphenyl)ethylamino]methyl]-3-(4-ethoxyphenyl)quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[[(1S)-1-(4-bromophenyl)propyl]amino]methyl]-3-(4-ethoxyphenyl)quinazolin-4-one
CID 51565114
3-(4-ethoxyphenyl)-2-[(1S)-1-(methylamino)ethyl]quinazolin-4-one
CID 769872
methyl 2-[[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]methylamino]-4-methylsulfanylbutanoate
CID 3557960
2-(1-bromoethyl)-3-(4-ethoxyphenyl)quinazolin-4-one
CID 58601638
3-(4-ethoxyphenyl)-2-[[[1-(4-methylphenyl)-2-morpholin-4-ylethyl]amino]methyl]quinazolin-4-one;sulfuric acid
CID 47011223
2-amino-3-(4-ethoxyphenyl)quinazolin-4-one
CID 71652489
3-(4-ethoxyphenyl)-2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylquinazolin-4-one
CID 7857004
3-(4-ethoxyphenyl)-2-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]quinazolin-4-one
CID 51565432
2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 5172120
3-(3,4-dimethoxyphenyl)-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]quinazolin-4-one
CID 3462094
2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 2396679
2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one
CID 3957452

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,4-diethoxyphenyl)ethylamino]methyl]-3-(4-ethoxyphenyl)quinazolin-4-one?
The IUPAC name of 2-[[1-(3,4-diethoxyphenyl)ethylamino]methyl]-3-(4-ethoxyphenyl)quinazolin-4-one (CID 47010930) is 2-[[1-(3,4-diethoxyphenyl)ethylamino]methyl]-3-(4-ethoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[[1-(3,4-diethoxyphenyl)ethylamino]methyl]-3-(4-ethoxyphenyl)quinazolin-4-one?
The canonical SMILES for 2-[[1-(3,4-diethoxyphenyl)ethylamino]methyl]-3-(4-ethoxyphenyl)quinazolin-4-one is CCOc1ccc(-n2c(CNC(C)c3ccc(OCC)c(OCC)c3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[[1-(3,4-diethoxyphenyl)ethylamino]methyl]-3-(4-ethoxyphenyl)quinazolin-4-one?
The InChIKey is MQYIRIBSLHSPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-5-34-23-15-13-22(14-16-23)32-28(31-25-11-9-8-10-24(25)29(32)33)19-30-20(4)21-12-17-26(35-6-2)27(18-21)36-7-3/h8-18,20,30H,5-7,19H2,1-4H3.
What are the key properties of 2-[[1-(3,4-diethoxyphenyl)ethylamino]methyl]-3-(4-ethoxyphenyl)quinazolin-4-one?
2-[[1-(3,4-diethoxyphenyl)ethylamino]methyl]-3-(4-ethoxyphenyl)quinazolin-4-one has a molecular weight of 487.60 g/mol, XLogP of 5.43, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,4-diethoxyphenyl)ethylamino]methyl]-3-(4-ethoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 47010930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).