3-bromo-N-[2-(dimethylcarbamoyl)phenyl]-4-hexoxybenzamide

C22H27BrN2O3 — CID 4959553

IUPAC3-bromo-N-[2-(dimethylcarbamoyl)phenyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)Nc2ccccc2C(=O)N(C)C)cc1Br
InChIInChI=1S/C22H27BrN2O3/c1-4-5-6-9-14-28-20-13-12-16(15-18(20)23)21(26)24-19-11-8-7-10-17(19)22(27)25(2)3/h7-8,10-13,15H,4-6,9,14H2,1-3H3,(H,24,26)
InChIKeySUDXOAZJRZLUGU-UHFFFAOYSA-N
MW447.37 g/mol
LogP5.36
Rot. Bonds9

About 3-bromo-N-[2-(dimethylcarbamoyl)phenyl]-4-hexoxybenzamide

3-bromo-N-[2-(dimethylcarbamoyl)phenyl]-4-hexoxybenzamide (PubChem CID 4959553) has the molecular formula C22H27BrN2O3 and a molecular weight of 447.37 g/mol. Its IUPAC name is 3-bromo-N-[2-(dimethylcarbamoyl)phenyl]-4-hexoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(dimethylcarbamoyl)phenyl]-4-hexoxybenzamide
PubChem CID4959553
Molecular FormulaC22H27BrN2O3
Molecular Weight447.37 g/mol
Exact Mass446.12
IUPAC Name3-bromo-N-[2-(dimethylcarbamoyl)phenyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)Nc2ccccc2C(=O)N(C)C)cc1Br
InChIInChI=1S/C22H27BrN2O3/c1-4-5-6-9-14-28-20-13-12-16(15-18(20)23)21(26)24-19-11-8-7-10-17(19)22(27)25(2)3/h7-8,10-13,15H,4-6,9,14H2,1-3H3,(H,24,26)
InChIKeySUDXOAZJRZLUGU-UHFFFAOYSA-N
XLogP5.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.37
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[2-(dimethylcarbamoyl)phenyl]-4-propoxybenzamide
CID 17342801
3-bromo-N-[2-(butylcarbamoyl)phenyl]-4-hexoxybenzamide
CID 17149395
3-bromo-N-[2-(butylcarbamoyl)phenyl]-4-propoxybenzamide
CID 17149402
3-bromo-N-[3-(dimethylcarbamoyl)phenyl]-4-hexoxybenzamide
CID 17231880
3-bromo-N-[2-(ethylcarbamoyl)phenyl]-4-propoxybenzamide
CID 17342812
5-bromo-2-butoxy-N-[2-(dimethylcarbamoyl)phenyl]benzamide
CID 17350057
3-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 4959870
3-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17186866
2-[(4-butoxybenzoyl)amino]-N,N-dimethylbenzamide
CID 4936280
3-bromo-N-[[2-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17074073
3-bromo-4-hexoxy-N-(2,4,5-trichlorophenyl)benzamide
CID 4959487
3-bromo-4-butoxy-N-[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]benzamide
CID 4955844

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(dimethylcarbamoyl)phenyl]-4-hexoxybenzamide?
The IUPAC name of 3-bromo-N-[2-(dimethylcarbamoyl)phenyl]-4-hexoxybenzamide (CID 4959553) is 3-bromo-N-[2-(dimethylcarbamoyl)phenyl]-4-hexoxybenzamide.
What is the SMILES notation for 3-bromo-N-[2-(dimethylcarbamoyl)phenyl]-4-hexoxybenzamide?
The canonical SMILES for 3-bromo-N-[2-(dimethylcarbamoyl)phenyl]-4-hexoxybenzamide is CCCCCCOc1ccc(C(=O)Nc2ccccc2C(=O)N(C)C)cc1Br.
What is the InChIKey of 3-bromo-N-[2-(dimethylcarbamoyl)phenyl]-4-hexoxybenzamide?
The InChIKey is SUDXOAZJRZLUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O3/c1-4-5-6-9-14-28-20-13-12-16(15-18(20)23)21(26)24-19-11-8-7-10-17(19)22(27)25(2)3/h7-8,10-13,15H,4-6,9,14H2,1-3H3,(H,24,26).
What are the key properties of 3-bromo-N-[2-(dimethylcarbamoyl)phenyl]-4-hexoxybenzamide?
3-bromo-N-[2-(dimethylcarbamoyl)phenyl]-4-hexoxybenzamide has a molecular weight of 447.37 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(dimethylcarbamoyl)phenyl]-4-hexoxybenzamide is sourced from PubChem (CID 4959553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).