3-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-(2-methylpropoxy)benzamide

C22H27BrN2O3 — CID 17204631

IUPAC3-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(C(=O)Nc2cccc(NC(=O)C(C)(C)C)c2)cc1Br
InChIInChI=1S/C22H27BrN2O3/c1-14(2)13-28-19-10-9-15(11-18(19)23)20(26)24-16-7-6-8-17(12-16)25-21(27)22(3,4)5/h6-12,14H,13H2,1-5H3,(H,24,26)(H,25,27)
InChIKeyDOWDAGSCLOVDGO-UHFFFAOYSA-N
MW447.37 g/mol
LogP5.72
Rot. Bonds6

About 3-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-(2-methylpropoxy)benzamide

3-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-(2-methylpropoxy)benzamide (PubChem CID 17204631) has the molecular formula C22H27BrN2O3 and a molecular weight of 447.37 g/mol. Its IUPAC name is 3-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-(2-methylpropoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-(2-methylpropoxy)benzamide
PubChem CID17204631
Molecular FormulaC22H27BrN2O3
Molecular Weight447.37 g/mol
Exact Mass446.12
IUPAC Name3-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(C(=O)Nc2cccc(NC(=O)C(C)(C)C)c2)cc1Br
InChIInChI=1S/C22H27BrN2O3/c1-14(2)13-28-19-10-9-15(11-18(19)23)20(26)24-16-7-6-8-17(12-16)25-21(27)22(3,4)5/h6-12,14H,13H2,1-5H3,(H,24,26)(H,25,27)
InChIKeyDOWDAGSCLOVDGO-UHFFFAOYSA-N
XLogP5.72
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.37
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-hexoxybenzamide
CID 17204617
5-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-2-(2-methylpropoxy)benzamide
CID 17204643
3-bromo-N-[3-[(4-fluorophenyl)carbamoyl]phenyl]-4-(2-methylpropoxy)benzamide
CID 26159082
3-bromo-N-(3,5-dimethylphenyl)-4-(2-methylpropoxy)benzamide
CID 17351586
3-bromo-N-[4-(tert-butylcarbamoyl)phenyl]-4-(2-methylpropoxy)benzamide
CID 17199563
3-bromo-N-[3-(dipropylcarbamoyl)phenyl]-4-(2-methylpropoxy)benzamide
CID 26162487
3-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-methylbenzamide
CID 17204543
3-bromo-4-(2-methylpropoxy)-N-[3-(morpholine-4-carbonyl)phenyl]benzamide
CID 17205552
3-bromo-N-methyl-4-(2-methylpropoxy)benzamide
CID 17351710
N-[3-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide
CID 26169328
3-bromo-4-(3-methylbutoxy)-N-[3-(3-methylbutoxy)phenyl]benzamide
CID 17097335
3-bromo-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17204765

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-(2-methylpropoxy)benzamide?
The IUPAC name of 3-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-(2-methylpropoxy)benzamide (CID 17204631) is 3-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-(2-methylpropoxy)benzamide.
What is the SMILES notation for 3-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-(2-methylpropoxy)benzamide?
The canonical SMILES for 3-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-(2-methylpropoxy)benzamide is CC(C)COc1ccc(C(=O)Nc2cccc(NC(=O)C(C)(C)C)c2)cc1Br.
What is the InChIKey of 3-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-(2-methylpropoxy)benzamide?
The InChIKey is DOWDAGSCLOVDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O3/c1-14(2)13-28-19-10-9-15(11-18(19)23)20(26)24-16-7-6-8-17(12-16)25-21(27)22(3,4)5/h6-12,14H,13H2,1-5H3,(H,24,26)(H,25,27).
What are the key properties of 3-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-(2-methylpropoxy)benzamide?
3-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-(2-methylpropoxy)benzamide has a molecular weight of 447.37 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-(2-methylpropoxy)benzamide is sourced from PubChem (CID 17204631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).