5-bromo-N-[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]-2-(2-methylpropoxy)benzamide

C26H27BrN2O3 — CID 17050838

IUPAC5-bromo-N-[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]-2-(2-methylpropoxy)benzamide
SMILESCc1ccc(NC(=O)c2ccccc2NC(=O)c2cc(Br)ccc2OCC(C)C)cc1C
InChIInChI=1S/C26H27BrN2O3/c1-16(2)15-32-24-12-10-19(27)14-22(24)26(31)29-23-8-6-5-7-21(23)25(30)28-20-11-9-17(3)18(4)13-20/h5-14,16H,15H2,1-4H3,(H,28,30)(H,29,31)
InChIKeyBQSFBMMPFBPEDZ-UHFFFAOYSA-N
MW495.42 g/mol
LogP6.61
Rot. Bonds7

About 5-bromo-N-[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]-2-(2-methylpropoxy)benzamide

5-bromo-N-[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]-2-(2-methylpropoxy)benzamide (PubChem CID 17050838) has the molecular formula C26H27BrN2O3 and a molecular weight of 495.42 g/mol. Its IUPAC name is 5-bromo-N-[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]-2-(2-methylpropoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]-2-(2-methylpropoxy)benzamide
PubChem CID17050838
Molecular FormulaC26H27BrN2O3
Molecular Weight495.42 g/mol
Exact Mass494.12
IUPAC Name5-bromo-N-[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]-2-(2-methylpropoxy)benzamide
SMILESCc1ccc(NC(=O)c2ccccc2NC(=O)c2cc(Br)ccc2OCC(C)C)cc1C
InChIInChI=1S/C26H27BrN2O3/c1-16(2)15-32-24-12-10-19(27)14-22(24)26(31)29-23-8-6-5-7-21(23)25(30)28-20-11-9-17(3)18(4)13-20/h5-14,16H,15H2,1-4H3,(H,28,30)(H,29,31)
InChIKeyBQSFBMMPFBPEDZ-UHFFFAOYSA-N
XLogP6.61
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.42
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]-2-methoxybenzamide
CID 17094295
5-bromo-2-(2-methylpropoxy)-N-[2-(propylcarbamoyl)phenyl]benzamide
CID 17050842
4-[2-[5-bromo-2-(2-methylpropoxy)benzoyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide
CID 17051020
N-(3,4-dimethylphenyl)-2-[[2-(3-methylbutoxy)benzoyl]amino]benzamide
CID 4943608
5-bromo-N-(3-chloro-4-methoxyphenyl)-2-(2-methylpropoxy)benzamide
CID 17050839
5-bromo-N-[2-(furan-2-ylmethylcarbamoyl)phenyl]-2-(2-methylpropoxy)benzamide
CID 17050831
N-(3,4-dimethylphenyl)-2-[[2-(2-methoxyethoxy)benzoyl]amino]benzamide
CID 17355422
5-bromo-N-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051325
5-bromo-2-(2-methylpropoxy)-N-[2-(2-phenoxyethoxy)phenyl]benzamide
CID 17130986
N-(3-acetamido-4-methylphenyl)-2-(2-methylpropoxy)benzamide
CID 54777043
5-bromo-2-(2-methylpropoxy)-N-[4-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 26157667
N-(3,4-dimethylphenyl)-2-[(2-propoxybenzoyl)amino]benzamide
CID 4948024

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]-2-(2-methylpropoxy)benzamide?
The IUPAC name of 5-bromo-N-[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]-2-(2-methylpropoxy)benzamide (CID 17050838) is 5-bromo-N-[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]-2-(2-methylpropoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]-2-(2-methylpropoxy)benzamide?
The canonical SMILES for 5-bromo-N-[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]-2-(2-methylpropoxy)benzamide is Cc1ccc(NC(=O)c2ccccc2NC(=O)c2cc(Br)ccc2OCC(C)C)cc1C.
What is the InChIKey of 5-bromo-N-[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]-2-(2-methylpropoxy)benzamide?
The InChIKey is BQSFBMMPFBPEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN2O3/c1-16(2)15-32-24-12-10-19(27)14-22(24)26(31)29-23-8-6-5-7-21(23)25(30)28-20-11-9-17(3)18(4)13-20/h5-14,16H,15H2,1-4H3,(H,28,30)(H,29,31).
What are the key properties of 5-bromo-N-[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]-2-(2-methylpropoxy)benzamide?
5-bromo-N-[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]-2-(2-methylpropoxy)benzamide has a molecular weight of 495.42 g/mol, XLogP of 6.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]-2-(2-methylpropoxy)benzamide is sourced from PubChem (CID 17050838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).