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

C24H31BrN2O3 — CID 17149395

IUPAC3-bromo-N-[2-(butylcarbamoyl)phenyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)Nc2ccccc2C(=O)NCCCC)cc1Br
InChIInChI=1S/C24H31BrN2O3/c1-3-5-7-10-16-30-22-14-13-18(17-20(22)25)23(28)27-21-12-9-8-11-19(21)24(29)26-15-6-4-2/h8-9,11-14,17H,3-7,10,15-16H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyNICCDXQALVVPRW-UHFFFAOYSA-N
MW475.43 g/mol
LogP6.19
Rot. Bonds12

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

3-bromo-N-[2-(butylcarbamoyl)phenyl]-4-hexoxybenzamide (PubChem CID 17149395) has the molecular formula C24H31BrN2O3 and a molecular weight of 475.43 g/mol. Its IUPAC name is 3-bromo-N-[2-(butylcarbamoyl)phenyl]-4-hexoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(butylcarbamoyl)phenyl]-4-hexoxybenzamide
PubChem CID17149395
Molecular FormulaC24H31BrN2O3
Molecular Weight475.43 g/mol
Exact Mass474.15
IUPAC Name3-bromo-N-[2-(butylcarbamoyl)phenyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)Nc2ccccc2C(=O)NCCCC)cc1Br
InChIInChI=1S/C24H31BrN2O3/c1-3-5-7-10-16-30-22-14-13-18(17-20(22)25)23(28)27-21-12-9-8-11-19(21)24(29)26-15-6-4-2/h8-9,11-14,17H,3-7,10,15-16H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyNICCDXQALVVPRW-UHFFFAOYSA-N
XLogP6.19
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.43
LogP ≤ 56.19
H-Bond Donors ≤ 52
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-(butylcarbamoyl)phenyl]-4-propoxybenzamide
CID 17149402
3-bromo-N-[2-(dimethylcarbamoyl)phenyl]-4-hexoxybenzamide
CID 4959553
3-bromo-N-[2-(ethylcarbamoyl)phenyl]-4-propoxybenzamide
CID 17342812
3-bromo-4-(2-phenylethoxy)-N-[2-(propylcarbamoyl)phenyl]benzamide
CID 17072791
3-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 4959870
3-bromo-4-butoxy-N-[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]benzamide
CID 4955844
3-bromo-4-(2-methoxyethoxy)-N-[2-(2-phenylethylcarbamoyl)phenyl]benzamide
CID 17356398
3-bromo-N-[2-(dimethylcarbamoyl)phenyl]-4-propoxybenzamide
CID 17342801
3-bromo-4-hexoxy-N-(2,4,5-trichlorophenyl)benzamide
CID 4959487
N-[2-(benzylcarbamoyl)phenyl]-3-bromo-4-(2-methoxyethoxy)benzamide
CID 17356400
3-bromo-N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17086990
N-[2-[(4-anilinophenyl)carbamoyl]phenyl]-3-bromo-4-propoxybenzamide
CID 17342800

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(butylcarbamoyl)phenyl]-4-hexoxybenzamide?
The IUPAC name of 3-bromo-N-[2-(butylcarbamoyl)phenyl]-4-hexoxybenzamide (CID 17149395) is 3-bromo-N-[2-(butylcarbamoyl)phenyl]-4-hexoxybenzamide.
What is the SMILES notation for 3-bromo-N-[2-(butylcarbamoyl)phenyl]-4-hexoxybenzamide?
The canonical SMILES for 3-bromo-N-[2-(butylcarbamoyl)phenyl]-4-hexoxybenzamide is CCCCCCOc1ccc(C(=O)Nc2ccccc2C(=O)NCCCC)cc1Br.
What is the InChIKey of 3-bromo-N-[2-(butylcarbamoyl)phenyl]-4-hexoxybenzamide?
The InChIKey is NICCDXQALVVPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN2O3/c1-3-5-7-10-16-30-22-14-13-18(17-20(22)25)23(28)27-21-12-9-8-11-19(21)24(29)26-15-6-4-2/h8-9,11-14,17H,3-7,10,15-16H2,1-2H3,(H,26,29)(H,27,28).
What are the key properties of 3-bromo-N-[2-(butylcarbamoyl)phenyl]-4-hexoxybenzamide?
3-bromo-N-[2-(butylcarbamoyl)phenyl]-4-hexoxybenzamide has a molecular weight of 475.43 g/mol, XLogP of 6.19, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(butylcarbamoyl)phenyl]-4-hexoxybenzamide is sourced from PubChem (CID 17149395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).