N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexyl-2-phenylmethoxyacetamide

C32H36BrN3O3 — CID 4314593

IUPACN-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexyl-2-phenylmethoxyacetamide
SMILESCCCCCCN(C(=O)COCc1ccccc1)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(Br)cc1
InChIInChI=1S/C32H36BrN3O3/c1-3-5-6-12-21-35(30(37)23-39-22-24-13-8-7-9-14-24)29(4-2)31-34-28-16-11-10-15-27(28)32(38)36(31)26-19-17-25(33)18-20-26/h7-11,13-20,29H,3-6,12,21-23H2,1-2H3
InChIKeyXKKZDCGOJMWGIM-UHFFFAOYSA-N
MW590.56 g/mol
LogP7.22
Rot. Bonds13

About N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexyl-2-phenylmethoxyacetamide

N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexyl-2-phenylmethoxyacetamide (PubChem CID 4314593) has the molecular formula C32H36BrN3O3 and a molecular weight of 590.56 g/mol. Its IUPAC name is N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexyl-2-phenylmethoxyacetamide.

Molecular Properties

Compound NameN-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexyl-2-phenylmethoxyacetamide
PubChem CID4314593
Molecular FormulaC32H36BrN3O3
Molecular Weight590.56 g/mol
Exact Mass589.19
IUPAC NameN-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexyl-2-phenylmethoxyacetamide
SMILESCCCCCCN(C(=O)COCc1ccccc1)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(Br)cc1
InChIInChI=1S/C32H36BrN3O3/c1-3-5-6-12-21-35(30(37)23-39-22-24-13-8-7-9-14-24)29(4-2)31-34-28-16-11-10-15-27(28)32(38)36(31)26-19-17-25(33)18-20-26/h7-11,13-20,29H,3-6,12,21-23H2,1-2H3
InChIKeyXKKZDCGOJMWGIM-UHFFFAOYSA-N
XLogP7.22
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.56
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-phenylmethoxyacetamide
CID 42719304
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]octanamide
CID 42719576
N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexyldecanamide
CID 42722894
1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-1-hexyl-3-(4-methoxyphenyl)urea
CID 42719566
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentyltetradecanamide
CID 42718891
N-benzyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-2-phenylmethoxyacetamide
CID 3247947
ethyl 4-[hexyl-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]amino]-4-oxobutanoate
CID 42717239
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]propanamide
CID 42719572
N-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-2-phenylmethoxy-N-propylacetamide
CID 42712071
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-butylcyclobutanecarboxamide
CID 42719848
N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]octanamide
CID 5141628
N-[2-(dimethylamino)ethyl]-N-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]heptanamide
CID 42716453

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexyl-2-phenylmethoxyacetamide?
The IUPAC name of N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexyl-2-phenylmethoxyacetamide (CID 4314593) is N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexyl-2-phenylmethoxyacetamide.
What is the SMILES notation for N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexyl-2-phenylmethoxyacetamide?
The canonical SMILES for N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexyl-2-phenylmethoxyacetamide is CCCCCCN(C(=O)COCc1ccccc1)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(Br)cc1.
What is the InChIKey of N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexyl-2-phenylmethoxyacetamide?
The InChIKey is XKKZDCGOJMWGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36BrN3O3/c1-3-5-6-12-21-35(30(37)23-39-22-24-13-8-7-9-14-24)29(4-2)31-34-28-16-11-10-15-27(28)32(38)36(31)26-19-17-25(33)18-20-26/h7-11,13-20,29H,3-6,12,21-23H2,1-2H3.
What are the key properties of N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexyl-2-phenylmethoxyacetamide?
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexyl-2-phenylmethoxyacetamide has a molecular weight of 590.56 g/mol, XLogP of 7.22, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexyl-2-phenylmethoxyacetamide is sourced from PubChem (CID 4314593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).