3-bromo-N-butyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]benzamide

C28H28BrN3O2 — CID 42716312

IUPAC3-bromo-N-butyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]benzamide
SMILESCCCCN(C(=O)c1cccc(Br)c1)C(CC)c1nc2ccccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H28BrN3O2/c1-3-5-18-31(27(33)20-12-11-13-21(29)19-20)25(4-2)26-30-24-17-10-9-16-23(24)28(34)32(26)22-14-7-6-8-15-22/h6-17,19,25H,3-5,18H2,1-2H3
InChIKeyIAUQZJSLYSKRKG-UHFFFAOYSA-N
MW518.46 g/mol
LogP6.54
Rot. Bonds8

About 3-bromo-N-butyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]benzamide

3-bromo-N-butyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]benzamide (PubChem CID 42716312) has the molecular formula C28H28BrN3O2 and a molecular weight of 518.46 g/mol. Its IUPAC name is 3-bromo-N-butyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-butyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]benzamide
PubChem CID42716312
Molecular FormulaC28H28BrN3O2
Molecular Weight518.46 g/mol
Exact Mass517.14
IUPAC Name3-bromo-N-butyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]benzamide
SMILESCCCCN(C(=O)c1cccc(Br)c1)C(CC)c1nc2ccccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H28BrN3O2/c1-3-5-18-31(27(33)20-12-11-13-21(29)19-20)25(4-2)26-30-24-17-10-9-16-23(24)28(34)32(26)22-14-7-6-8-15-22/h6-17,19,25H,3-5,18H2,1-2H3
InChIKeyIAUQZJSLYSKRKG-UHFFFAOYSA-N
XLogP6.54
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.46
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-methyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]benzamide
CID 42716248
3-bromo-N-butyl-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]benzamide
CID 4652716
N-butyl-N-[(1S)-1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-methoxybenzamide
CID 92514732
N-butyl-2-methyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]benzamide
CID 42716311
3-bromo-N-butyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 3494678
N-butyl-4-fluoro-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide
CID 3397481
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butylbenzamide
CID 42715950
N-butyl-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-4-fluorobenzamide
CID 5223620
3-methoxy-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methoxypropyl)benzamide
CID 42727836
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylbenzamide
CID 42718827
3,4-dichloro-N-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylbenzamide
CID 5187207
N-butyl-N-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-methylpropanamide
CID 42720398

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-butyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]benzamide?
The IUPAC name of 3-bromo-N-butyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]benzamide (CID 42716312) is 3-bromo-N-butyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]benzamide.
What is the SMILES notation for 3-bromo-N-butyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]benzamide?
The canonical SMILES for 3-bromo-N-butyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]benzamide is CCCCN(C(=O)c1cccc(Br)c1)C(CC)c1nc2ccccc2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-bromo-N-butyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]benzamide?
The InChIKey is IAUQZJSLYSKRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrN3O2/c1-3-5-18-31(27(33)20-12-11-13-21(29)19-20)25(4-2)26-30-24-17-10-9-16-23(24)28(34)32(26)22-14-7-6-8-15-22/h6-17,19,25H,3-5,18H2,1-2H3.
What are the key properties of 3-bromo-N-butyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]benzamide?
3-bromo-N-butyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]benzamide has a molecular weight of 518.46 g/mol, XLogP of 6.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-butyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]benzamide is sourced from PubChem (CID 42716312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).