2-[3-(3-chlorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(4-ethoxyphenyl)acetamide

C24H26ClN3O4 — CID 73370475

IUPAC2-[3-(3-chlorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CN2C(=O)N(c3cccc(Cl)c3)C(=O)C3CCCCC32)cc1
InChIInChI=1S/C24H26ClN3O4/c1-2-32-19-12-10-17(11-13-19)26-22(29)15-27-21-9-4-3-8-20(21)23(30)28(24(27)31)18-7-5-6-16(25)14-18/h5-7,10-14,20-21H,2-4,8-9,15H2,1H3,(H,26,29)
InChIKeyUDWMEDZCGKEPLB-UHFFFAOYSA-N
MW455.94 g/mol
LogP4.70
Rot. Bonds6

About 2-[3-(3-chlorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(4-ethoxyphenyl)acetamide

2-[3-(3-chlorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 73370475) has the molecular formula C24H26ClN3O4 and a molecular weight of 455.94 g/mol. Its IUPAC name is 2-[3-(3-chlorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(3-chlorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(4-ethoxyphenyl)acetamide
PubChem CID73370475
Molecular FormulaC24H26ClN3O4
Molecular Weight455.94 g/mol
Exact Mass455.16
IUPAC Name2-[3-(3-chlorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CN2C(=O)N(c3cccc(Cl)c3)C(=O)C3CCCCC32)cc1
InChIInChI=1S/C24H26ClN3O4/c1-2-32-19-12-10-17(11-13-19)26-22(29)15-27-21-9-4-3-8-20(21)23(30)28(24(27)31)18-7-5-6-16(25)14-18/h5-7,10-14,20-21H,2-4,8-9,15H2,1H3,(H,26,29)
InChIKeyUDWMEDZCGKEPLB-UHFFFAOYSA-N
XLogP4.70
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.94
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chlorophenyl)-2-(6,7-dimethoxy-2,4-dioxo-3-phenyl-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl)acetamide
CID 73373238
2-[1-(3-chlorophenyl)-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide
CID 4199018
N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]propanamide
CID 75185759
4-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide
CID 27157023
N-(4-ethoxyphenyl)-2-[1-(3-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide
CID 5213462
2-[2,4-dioxo-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 156590126
2-[1-(3-chlorophenyl)-5-oxo-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide
CID 4918706
2-(3-chlorophenyl)sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 2949616
2-(3-benzyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl)-N-(3-methoxyphenyl)acetamide
CID 156589849
2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-chlorophenyl)acetamide
CID 2708286
N-(4-chlorophenyl)-2-[(3S)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 1109118
2-[(4S)-1-(3-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
CID 98185288

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chlorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[3-(3-chlorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(4-ethoxyphenyl)acetamide (CID 73370475) is 2-[3-(3-chlorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[3-(3-chlorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[3-(3-chlorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CN2C(=O)N(c3cccc(Cl)c3)C(=O)C3CCCCC32)cc1.
What is the InChIKey of 2-[3-(3-chlorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(4-ethoxyphenyl)acetamide?
The InChIKey is UDWMEDZCGKEPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O4/c1-2-32-19-12-10-17(11-13-19)26-22(29)15-27-21-9-4-3-8-20(21)23(30)28(24(27)31)18-7-5-6-16(25)14-18/h5-7,10-14,20-21H,2-4,8-9,15H2,1H3,(H,26,29).
What are the key properties of 2-[3-(3-chlorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(4-ethoxyphenyl)acetamide?
2-[3-(3-chlorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 455.94 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chlorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 73370475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).