2-[4-[1-[2-(benzylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-butylacetamide

C29H30N4O4 — CID 42585859

IUPAC2-[4-[1-[2-(benzylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-butylacetamide
SMILESCCCCNC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)NCc3ccccc3)c2=O)cc1
InChIInChI=1S/C29H30N4O4/c1-2-3-17-30-26(34)18-21-13-15-23(16-14-21)33-28(36)24-11-7-8-12-25(24)32(29(33)37)20-27(35)31-19-22-9-5-4-6-10-22/h4-16H,2-3,17-20H2,1H3,(H,30,34)(H,31,35)
InChIKeyODSAZUSSOJLWJY-UHFFFAOYSA-N
MW498.58 g/mol
LogP2.93
Rot. Bonds10

About 2-[4-[1-[2-(benzylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-butylacetamide

2-[4-[1-[2-(benzylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-butylacetamide (PubChem CID 42585859) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is 2-[4-[1-[2-(benzylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-butylacetamide.

Molecular Properties

Compound Name2-[4-[1-[2-(benzylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-butylacetamide
PubChem CID42585859
Molecular FormulaC29H30N4O4
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC Name2-[4-[1-[2-(benzylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-butylacetamide
SMILESCCCCNC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)NCc3ccccc3)c2=O)cc1
InChIInChI=1S/C29H30N4O4/c1-2-3-17-30-26(34)18-21-13-15-23(16-14-21)33-28(36)24-11-7-8-12-25(24)32(29(33)37)20-27(35)31-19-22-9-5-4-6-10-22/h4-16H,2-3,17-20H2,1H3,(H,30,34)(H,31,35)
InChIKeyODSAZUSSOJLWJY-UHFFFAOYSA-N
XLogP2.93
TPSA102.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[4-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]acetamide
CID 50762582
2-[4-[1-[2-(benzylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-methylacetamide
CID 50763194
2-[4-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-pentylacetamide
CID 50762709
2-[4-[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-pentylacetamide
CID 50762542
2-[4-[1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide
CID 50762496
2-[4-[1-(2-anilino-2-oxoethyl)-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methoxyethyl)acetamide
CID 50762552
2-[4-(1-benzyl-2,4-dioxoquinazolin-3-yl)phenyl]-N-(2-methoxyethyl)acetamide
CID 27371130
2-[4-[1-[2-(2,5-difluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-propylacetamide
CID 50763323
2-[3-(4-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 22429464
2-[4-[2,4-dioxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]quinazolin-3-yl]phenyl]-N-propan-2-ylacetamide
CID 50763110
2-[3-(3,4-dimethylphenyl)-2,4-dioxoquinazolin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 95917137
N-benzyl-2-(3-methyl-2,4-dioxoquinazolin-1-yl)acetamide
CID 6502382

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[2-(benzylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-butylacetamide?
The IUPAC name of 2-[4-[1-[2-(benzylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-butylacetamide (CID 42585859) is 2-[4-[1-[2-(benzylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-butylacetamide.
What is the SMILES notation for 2-[4-[1-[2-(benzylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-butylacetamide?
The canonical SMILES for 2-[4-[1-[2-(benzylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-butylacetamide is CCCCNC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)NCc3ccccc3)c2=O)cc1.
What is the InChIKey of 2-[4-[1-[2-(benzylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-butylacetamide?
The InChIKey is ODSAZUSSOJLWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-2-3-17-30-26(34)18-21-13-15-23(16-14-21)33-28(36)24-11-7-8-12-25(24)32(29(33)37)20-27(35)31-19-22-9-5-4-6-10-22/h4-16H,2-3,17-20H2,1H3,(H,30,34)(H,31,35).
What are the key properties of 2-[4-[1-[2-(benzylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-butylacetamide?
2-[4-[1-[2-(benzylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-butylacetamide has a molecular weight of 498.58 g/mol, XLogP of 2.93, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[2-(benzylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-butylacetamide is sourced from PubChem (CID 42585859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).