4-[1-[2-(4-ethylanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]butanamide

C30H38N4O5 — CID 156591345

IUPAC4-[1-[2-(4-ethylanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]butanamide
SMILESCCc1ccc(NC(=O)CN2C(=O)N(CCCC(=O)NCc3ccccc3OC)C(=O)C3CCCCC32)cc1
InChIInChI=1S/C30H38N4O5/c1-3-21-14-16-23(17-15-21)32-28(36)20-34-25-11-6-5-10-24(25)29(37)33(30(34)38)18-8-13-27(35)31-19-22-9-4-7-12-26(22)39-2/h4,7,9,12,14-17,24-25H,3,5-6,8,10-11,13,18-20H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyPDZXEKOJKXLJGG-UHFFFAOYSA-N
MW534.66 g/mol
LogP4.12
Rot. Bonds11

About 4-[1-[2-(4-ethylanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]butanamide

4-[1-[2-(4-ethylanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]butanamide (PubChem CID 156591345) has the molecular formula C30H38N4O5 and a molecular weight of 534.66 g/mol. Its IUPAC name is 4-[1-[2-(4-ethylanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]butanamide.

Molecular Properties

Compound Name4-[1-[2-(4-ethylanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]butanamide
PubChem CID156591345
Molecular FormulaC30H38N4O5
Molecular Weight534.66 g/mol
Exact Mass534.28
IUPAC Name4-[1-[2-(4-ethylanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]butanamide
SMILESCCc1ccc(NC(=O)CN2C(=O)N(CCCC(=O)NCc3ccccc3OC)C(=O)C3CCCCC32)cc1
InChIInChI=1S/C30H38N4O5/c1-3-21-14-16-23(17-15-21)32-28(36)20-34-25-11-6-5-10-24(25)29(37)33(30(34)38)18-8-13-27(35)31-19-22-9-4-7-12-26(22)39-2/h4,7,9,12,14-17,24-25H,3,5-6,8,10-11,13,18-20H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyPDZXEKOJKXLJGG-UHFFFAOYSA-N
XLogP4.12
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[1-[2-(4-ethylanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]butanamide with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]butanamide
CID 156590072
2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 2677102
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
N-(furan-2-ylmethyl)-5-[1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]pentanamide
CID 75545209
5-[1-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-propylpentanamide
CID 74536338
5-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-phenylpentanamide
CID 75545425
2-(3-benzyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl)-N-(3-methoxyphenyl)acetamide
CID 156589849
2-[3-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-phenylacetamide
CID 156589664
methyl 2-[[2-[3-[4-[(2-methoxyphenyl)methylamino]-4-oxobutyl]-2,4-dioxoquinazolin-1-yl]acetyl]amino]benzoate
CID 15989158
(3R)-N-(4-ethylphenyl)-3-[3-[(2-methoxyphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide
CID 92872750
4-[1-[2-(cyclopentylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]butanamide
CID 3238930
2-[2-(1,3-dioxolan-2-yl)piperidin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 56500927

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(4-ethylanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]butanamide?
The IUPAC name of 4-[1-[2-(4-ethylanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]butanamide (CID 156591345) is 4-[1-[2-(4-ethylanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]butanamide.
What is the SMILES notation for 4-[1-[2-(4-ethylanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]butanamide?
The canonical SMILES for 4-[1-[2-(4-ethylanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]butanamide is CCc1ccc(NC(=O)CN2C(=O)N(CCCC(=O)NCc3ccccc3OC)C(=O)C3CCCCC32)cc1.
What is the InChIKey of 4-[1-[2-(4-ethylanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]butanamide?
The InChIKey is PDZXEKOJKXLJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O5/c1-3-21-14-16-23(17-15-21)32-28(36)20-34-25-11-6-5-10-24(25)29(37)33(30(34)38)18-8-13-27(35)31-19-22-9-4-7-12-26(22)39-2/h4,7,9,12,14-17,24-25H,3,5-6,8,10-11,13,18-20H2,1-2H3,(H,31,35)(H,32,36).
What are the key properties of 4-[1-[2-(4-ethylanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]butanamide?
4-[1-[2-(4-ethylanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]butanamide has a molecular weight of 534.66 g/mol, XLogP of 4.12, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(4-ethylanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]butanamide is sourced from PubChem (CID 156591345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).