3-bromo-N-butyl-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide

C29H30BrN3O3 — CID 3937988

IUPAC3-bromo-N-butyl-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
SMILESCCCCN(C(=O)c1cccc(Br)c1)C(C)c1nc2ccccc2c(=O)n1-c1cc(C)ccc1OC
InChIInChI=1S/C29H30BrN3O3/c1-5-6-16-32(28(34)21-10-9-11-22(30)18-21)20(3)27-31-24-13-8-7-12-23(24)29(35)33(27)25-17-19(2)14-15-26(25)36-4/h7-15,17-18,20H,5-6,16H2,1-4H3
InChIKeyJGLXPPHBWPOMFV-UHFFFAOYSA-N
MW548.48 g/mol
LogP6.47
Rot. Bonds8

About 3-bromo-N-butyl-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide

3-bromo-N-butyl-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide (PubChem CID 3937988) has the molecular formula C29H30BrN3O3 and a molecular weight of 548.48 g/mol. Its IUPAC name is 3-bromo-N-butyl-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-butyl-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
PubChem CID3937988
Molecular FormulaC29H30BrN3O3
Molecular Weight548.48 g/mol
Exact Mass547.15
IUPAC Name3-bromo-N-butyl-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
SMILESCCCCN(C(=O)c1cccc(Br)c1)C(C)c1nc2ccccc2c(=O)n1-c1cc(C)ccc1OC
InChIInChI=1S/C29H30BrN3O3/c1-5-6-16-32(28(34)21-10-9-11-22(30)18-21)20(3)27-31-24-13-8-7-12-23(24)29(35)33(27)25-17-19(2)14-15-26(25)36-4/h7-15,17-18,20H,5-6,16H2,1-4H3
InChIKeyJGLXPPHBWPOMFV-UHFFFAOYSA-N
XLogP6.47
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.48
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-butyl-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-nitrobenzamide
CID 42723626
3-ethyl-1-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-pentylurea
CID 42723244
N-ethyl-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 42723568
N-hexyl-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]butanamide
CID 42723674
3-bromo-N-butyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 3494678
N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-N-(2-phenylethyl)benzamide
CID 5225391
2-chloro-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylbenzamide
CID 42723598
3-bromo-N-butyl-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]benzamide
CID 4652716
N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-pentylbenzamide
CID 16722317
4-chloro-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide
CID 42723660
N-ethyl-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]propanamide
CID 42723566
N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)butanamide
CID 42723641

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-butyl-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide?
The IUPAC name of 3-bromo-N-butyl-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide (CID 3937988) is 3-bromo-N-butyl-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide.
What is the SMILES notation for 3-bromo-N-butyl-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide?
The canonical SMILES for 3-bromo-N-butyl-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide is CCCCN(C(=O)c1cccc(Br)c1)C(C)c1nc2ccccc2c(=O)n1-c1cc(C)ccc1OC.
What is the InChIKey of 3-bromo-N-butyl-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide?
The InChIKey is JGLXPPHBWPOMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrN3O3/c1-5-6-16-32(28(34)21-10-9-11-22(30)18-21)20(3)27-31-24-13-8-7-12-23(24)29(35)33(27)25-17-19(2)14-15-26(25)36-4/h7-15,17-18,20H,5-6,16H2,1-4H3.
What are the key properties of 3-bromo-N-butyl-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide?
3-bromo-N-butyl-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide has a molecular weight of 548.48 g/mol, XLogP of 6.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-butyl-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide is sourced from PubChem (CID 3937988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).