5-bromo-2-butoxy-N-[2-(1-phenylethylcarbamoyl)phenyl]benzamide

C26H27BrN2O3 — CID 17350044

IUPAC5-bromo-2-butoxy-N-[2-(1-phenylethylcarbamoyl)phenyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)Nc1ccccc1C(=O)NC(C)c1ccccc1
InChIInChI=1S/C26H27BrN2O3/c1-3-4-16-32-24-15-14-20(27)17-22(24)26(31)29-23-13-9-8-12-21(23)25(30)28-18(2)19-10-6-5-7-11-19/h5-15,17-18H,3-4,16H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyZNBILMVHGBMYGQ-UHFFFAOYSA-N
MW495.42 g/mol
LogP6.37
Rot. Bonds9

About 5-bromo-2-butoxy-N-[2-(1-phenylethylcarbamoyl)phenyl]benzamide

5-bromo-2-butoxy-N-[2-(1-phenylethylcarbamoyl)phenyl]benzamide (PubChem CID 17350044) has the molecular formula C26H27BrN2O3 and a molecular weight of 495.42 g/mol. Its IUPAC name is 5-bromo-2-butoxy-N-[2-(1-phenylethylcarbamoyl)phenyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-butoxy-N-[2-(1-phenylethylcarbamoyl)phenyl]benzamide
PubChem CID17350044
Molecular FormulaC26H27BrN2O3
Molecular Weight495.42 g/mol
Exact Mass494.12
IUPAC Name5-bromo-2-butoxy-N-[2-(1-phenylethylcarbamoyl)phenyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)Nc1ccccc1C(=O)NC(C)c1ccccc1
InChIInChI=1S/C26H27BrN2O3/c1-3-4-16-32-24-15-14-20(27)17-22(24)26(31)29-23-13-9-8-12-21(23)25(30)28-18(2)19-10-6-5-7-11-19/h5-15,17-18H,3-4,16H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyZNBILMVHGBMYGQ-UHFFFAOYSA-N
XLogP6.37
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.42
LogP ≤ 56.37
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

5-bromo-2-ethoxy-N-[2-(1-phenylethylcarbamoyl)phenyl]benzamide
CID 17352958
2-[(2-butoxybenzoyl)amino]-N-[(1R)-1-phenylethyl]benzamide
CID 8766894
5-bromo-2-ethoxy-N-[(1R)-1-phenylethyl]benzamide
CID 975653
5-bromo-2-butoxy-N-[2-(dimethylcarbamoyl)phenyl]benzamide
CID 17350057
2-[(4-butoxybenzoyl)amino]-N-[(1S)-1-phenylethyl]benzamide
CID 8714570
2-[(2-butoxybenzoyl)amino]-N-propan-2-ylbenzamide
CID 4941111
5-bromo-2-butoxy-N-[2-(cyclohexylcarbamoyl)phenyl]benzamide
CID 17350012
5-bromo-2-butoxy-N-[2-(3-phenylpropoxy)phenyl]benzamide
CID 17131495
2-[(4-pentoxybenzoyl)amino]-N-[(1S)-1-phenylethyl]benzamide
CID 2463988
2-[[5-bromo-2-(3-methylbutoxy)benzoyl]amino]benzoic acid
CID 54856145
5-bromo-2-(2-methoxyethoxy)-N-[4-(1-phenylethylcarbamoyl)phenyl]benzamide
CID 43887620
2-[(3-bromobenzoyl)amino]-N-(1-phenylethyl)benzamide
CID 54790772

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-butoxy-N-[2-(1-phenylethylcarbamoyl)phenyl]benzamide?
The IUPAC name of 5-bromo-2-butoxy-N-[2-(1-phenylethylcarbamoyl)phenyl]benzamide (CID 17350044) is 5-bromo-2-butoxy-N-[2-(1-phenylethylcarbamoyl)phenyl]benzamide.
What is the SMILES notation for 5-bromo-2-butoxy-N-[2-(1-phenylethylcarbamoyl)phenyl]benzamide?
The canonical SMILES for 5-bromo-2-butoxy-N-[2-(1-phenylethylcarbamoyl)phenyl]benzamide is CCCCOc1ccc(Br)cc1C(=O)Nc1ccccc1C(=O)NC(C)c1ccccc1.
What is the InChIKey of 5-bromo-2-butoxy-N-[2-(1-phenylethylcarbamoyl)phenyl]benzamide?
The InChIKey is ZNBILMVHGBMYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN2O3/c1-3-4-16-32-24-15-14-20(27)17-22(24)26(31)29-23-13-9-8-12-21(23)25(30)28-18(2)19-10-6-5-7-11-19/h5-15,17-18H,3-4,16H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of 5-bromo-2-butoxy-N-[2-(1-phenylethylcarbamoyl)phenyl]benzamide?
5-bromo-2-butoxy-N-[2-(1-phenylethylcarbamoyl)phenyl]benzamide has a molecular weight of 495.42 g/mol, XLogP of 6.37, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-butoxy-N-[2-(1-phenylethylcarbamoyl)phenyl]benzamide is sourced from PubChem (CID 17350044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).