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

C29H30BrN3O2 — CID 3494678

IUPAC3-bromo-N-butyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
SMILESCCCCN(C(=O)c1cccc(Br)c1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1
InChIInChI=1S/C29H30BrN3O2/c1-5-6-16-32(28(34)22-10-9-11-23(30)18-22)21(4)27-31-26-13-8-7-12-25(26)29(35)33(27)24-15-14-19(2)20(3)17-24/h7-15,17-18,21H,5-6,16H2,1-4H3
InChIKeyRGTJGDIRYFNPCP-UHFFFAOYSA-N
MW532.48 g/mol
LogP6.77
Rot. Bonds7

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

3-bromo-N-butyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide (PubChem CID 3494678) has the molecular formula C29H30BrN3O2 and a molecular weight of 532.48 g/mol. Its IUPAC name is 3-bromo-N-butyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-butyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
PubChem CID3494678
Molecular FormulaC29H30BrN3O2
Molecular Weight532.48 g/mol
Exact Mass531.15
IUPAC Name3-bromo-N-butyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
SMILESCCCCN(C(=O)c1cccc(Br)c1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1
InChIInChI=1S/C29H30BrN3O2/c1-5-6-16-32(28(34)22-10-9-11-23(30)18-22)21(4)27-31-26-13-8-7-12-25(26)29(35)33(27)24-15-14-19(2)20(3)17-24/h7-15,17-18,21H,5-6,16H2,1-4H3
InChIKeyRGTJGDIRYFNPCP-UHFFFAOYSA-N
XLogP6.77
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.48
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylbenzamide
CID 5108410
3-bromo-N-butyl-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]benzamide
CID 4652716
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butylbenzamide
CID 42715950
3-bromo-N-butyl-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 3937988
3-bromo-N-butyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]benzamide
CID 42716312
3-bromo-N-[2-(dimethylamino)ethyl]-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]benzamide
CID 42721379
3-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide
CID 3447116
3-bromo-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylbenzamide
CID 42719322
N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylpentanamide
CID 42719458
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]-3-fluoro-N-(3-methylbutyl)benzamide
CID 3380806
4-butyl-N-[2-(dimethylamino)ethyl]-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 42719503

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-butyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide?
The IUPAC name of 3-bromo-N-butyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide (CID 3494678) is 3-bromo-N-butyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide.
What is the SMILES notation for 3-bromo-N-butyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide?
The canonical SMILES for 3-bromo-N-butyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide is CCCCN(C(=O)c1cccc(Br)c1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1.
What is the InChIKey of 3-bromo-N-butyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide?
The InChIKey is RGTJGDIRYFNPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrN3O2/c1-5-6-16-32(28(34)22-10-9-11-23(30)18-22)21(4)27-31-26-13-8-7-12-25(26)29(35)33(27)24-15-14-19(2)20(3)17-24/h7-15,17-18,21H,5-6,16H2,1-4H3.
What are the key properties of 3-bromo-N-butyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide?
3-bromo-N-butyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide has a molecular weight of 532.48 g/mol, XLogP of 6.77, 7 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-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide is sourced from PubChem (CID 3494678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).