N-[3-[benzyl(methyl)carbamoyl]phenyl]-3-bromo-4-hexoxybenzamide

C28H31BrN2O3 — CID 26162981

IUPACN-[3-[benzyl(methyl)carbamoyl]phenyl]-3-bromo-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)Nc2cccc(C(=O)N(C)Cc3ccccc3)c2)cc1Br
InChIInChI=1S/C28H31BrN2O3/c1-3-4-5-9-17-34-26-16-15-22(19-25(26)29)27(32)30-24-14-10-13-23(18-24)28(33)31(2)20-21-11-7-6-8-12-21/h6-8,10-16,18-19H,3-5,9,17,20H2,1-2H3,(H,30,32)
InChIKeyZDWPHSZIQBTAMN-UHFFFAOYSA-N
MW523.47 g/mol
LogP6.93
Rot. Bonds11

About N-[3-[benzyl(methyl)carbamoyl]phenyl]-3-bromo-4-hexoxybenzamide

N-[3-[benzyl(methyl)carbamoyl]phenyl]-3-bromo-4-hexoxybenzamide (PubChem CID 26162981) has the molecular formula C28H31BrN2O3 and a molecular weight of 523.47 g/mol. Its IUPAC name is N-[3-[benzyl(methyl)carbamoyl]phenyl]-3-bromo-4-hexoxybenzamide.

Molecular Properties

Compound NameN-[3-[benzyl(methyl)carbamoyl]phenyl]-3-bromo-4-hexoxybenzamide
PubChem CID26162981
Molecular FormulaC28H31BrN2O3
Molecular Weight523.47 g/mol
Exact Mass522.15
IUPAC NameN-[3-[benzyl(methyl)carbamoyl]phenyl]-3-bromo-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)Nc2cccc(C(=O)N(C)Cc3ccccc3)c2)cc1Br
InChIInChI=1S/C28H31BrN2O3/c1-3-4-5-9-17-34-26-16-15-22(19-25(26)29)27(32)30-24-14-10-13-23(18-24)28(33)31(2)20-21-11-7-6-8-12-21/h6-8,10-16,18-19H,3-5,9,17,20H2,1-2H3,(H,30,32)
InChIKeyZDWPHSZIQBTAMN-UHFFFAOYSA-N
XLogP6.93
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.47
LogP ≤ 56.93
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-[3-(dimethylcarbamoyl)phenyl]-4-hexoxybenzamide
CID 17231880
N-[3-[benzyl(methyl)carbamoyl]phenyl]-3-bromo-4-methylbenzamide
CID 26162821
3-bromo-4-hexoxy-N-(3-methylphenyl)benzamide
CID 4959421
3-bromo-4-hexoxy-N-[3-(2-phenoxyethoxy)phenyl]benzamide
CID 17123597
3-bromo-N-[3-(phenylcarbamoyl)phenyl]-4-(2-phenylethoxy)benzamide
CID 54781131
3-bromo-4-butoxy-N-[3-[(2-phenylacetyl)amino]phenyl]benzamide
CID 17235626
3-bromo-4-butoxy-N-(3-carbamoylphenyl)benzamide
CID 26160564
3-benzamido-N-benzyl-N-methylbenzamide
CID 3936845
3-bromo-N-[3-(dimethylcarbamoyl)phenyl]-4-(2-methoxyethoxy)benzamide
CID 17231899
3-bromo-4-hexoxy-N-[3-(2-methylpropanoylamino)phenyl]benzamide
CID 17189252
3-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-hexoxybenzamide
CID 17204617
N-(3-acetamidophenyl)-3-bromo-4-(2-phenylethoxy)benzamide
CID 17189867

Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl(methyl)carbamoyl]phenyl]-3-bromo-4-hexoxybenzamide?
The IUPAC name of N-[3-[benzyl(methyl)carbamoyl]phenyl]-3-bromo-4-hexoxybenzamide (CID 26162981) is N-[3-[benzyl(methyl)carbamoyl]phenyl]-3-bromo-4-hexoxybenzamide.
What is the SMILES notation for N-[3-[benzyl(methyl)carbamoyl]phenyl]-3-bromo-4-hexoxybenzamide?
The canonical SMILES for N-[3-[benzyl(methyl)carbamoyl]phenyl]-3-bromo-4-hexoxybenzamide is CCCCCCOc1ccc(C(=O)Nc2cccc(C(=O)N(C)Cc3ccccc3)c2)cc1Br.
What is the InChIKey of N-[3-[benzyl(methyl)carbamoyl]phenyl]-3-bromo-4-hexoxybenzamide?
The InChIKey is ZDWPHSZIQBTAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN2O3/c1-3-4-5-9-17-34-26-16-15-22(19-25(26)29)27(32)30-24-14-10-13-23(18-24)28(33)31(2)20-21-11-7-6-8-12-21/h6-8,10-16,18-19H,3-5,9,17,20H2,1-2H3,(H,30,32).
What are the key properties of N-[3-[benzyl(methyl)carbamoyl]phenyl]-3-bromo-4-hexoxybenzamide?
N-[3-[benzyl(methyl)carbamoyl]phenyl]-3-bromo-4-hexoxybenzamide has a molecular weight of 523.47 g/mol, XLogP of 6.93, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl(methyl)carbamoyl]phenyl]-3-bromo-4-hexoxybenzamide is sourced from PubChem (CID 26162981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).