3-bromo-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylbenzamide

C28H28BrN3O2 — CID 5108410

IUPAC3-bromo-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylbenzamide
SMILESCCCN(C(=O)c1cccc(Br)c1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1
InChIInChI=1S/C28H28BrN3O2/c1-5-15-31(27(33)21-9-8-10-22(29)17-21)20(4)26-30-25-12-7-6-11-24(25)28(34)32(26)23-14-13-18(2)19(3)16-23/h6-14,16-17,20H,5,15H2,1-4H3
InChIKeyWMVFLMGHGDFCBB-UHFFFAOYSA-N
MW518.46 g/mol
LogP6.38
Rot. Bonds6

About 3-bromo-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylbenzamide

3-bromo-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylbenzamide (PubChem CID 5108410) has the molecular formula C28H28BrN3O2 and a molecular weight of 518.46 g/mol. Its IUPAC name is 3-bromo-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylbenzamide
PubChem CID5108410
Molecular FormulaC28H28BrN3O2
Molecular Weight518.46 g/mol
Exact Mass517.14
IUPAC Name3-bromo-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylbenzamide
SMILESCCCN(C(=O)c1cccc(Br)c1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1
InChIInChI=1S/C28H28BrN3O2/c1-5-15-31(27(33)21-9-8-10-22(29)17-21)20(4)26-30-25-12-7-6-11-24(25)28(34)32(26)23-14-13-18(2)19(3)16-23/h6-14,16-17,20H,5,15H2,1-4H3
InChIKeyWMVFLMGHGDFCBB-UHFFFAOYSA-N
XLogP6.38
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.46
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-butyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 3494678
3-bromo-N-butyl-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]benzamide
CID 4652716
3-bromo-N-[2-(dimethylamino)ethyl]-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]benzamide
CID 42721379
3-bromo-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylbenzamide
CID 42719322
3-(4-bromophenyl)-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea
CID 42719714
N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-fluoro-N-(3-methylbutyl)benzamide
CID 3380806
3-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide
CID 3447116
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butylbenzamide
CID 42715950
4-butyl-N-[2-(dimethylamino)ethyl]-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 42719503
3-bromo-N-butyl-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 3937988
N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylfuran-2-carboxamide
CID 42719459
N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-methyl-N-(2-phenylethyl)benzamide
CID 3629448

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylbenzamide?
The IUPAC name of 3-bromo-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylbenzamide (CID 5108410) is 3-bromo-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylbenzamide.
What is the SMILES notation for 3-bromo-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylbenzamide?
The canonical SMILES for 3-bromo-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylbenzamide is CCCN(C(=O)c1cccc(Br)c1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1.
What is the InChIKey of 3-bromo-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylbenzamide?
The InChIKey is WMVFLMGHGDFCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrN3O2/c1-5-15-31(27(33)21-9-8-10-22(29)17-21)20(4)26-30-25-12-7-6-11-24(25)28(34)32(26)23-14-13-18(2)19(3)16-23/h6-14,16-17,20H,5,15H2,1-4H3.
What are the key properties of 3-bromo-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylbenzamide?
3-bromo-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylbenzamide has a molecular weight of 518.46 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylbenzamide is sourced from PubChem (CID 5108410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).