2-(3-bromo-1-adamantyl)-N-(2-methoxyphenyl)acetamide

C19H24BrNO2 — CID 3368240

IUPAC2-(3-bromo-1-adamantyl)-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CC12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C19H24BrNO2/c1-23-16-5-3-2-4-15(16)21-17(22)11-18-7-13-6-14(8-18)10-19(20,9-13)12-18/h2-5,13-14H,6-12H2,1H3,(H,21,22)
InChIKeyPFMKOYOWCGERCV-UHFFFAOYSA-N
MW378.31 g/mol
LogP4.76
Rot. Bonds4

About 2-(3-bromo-1-adamantyl)-N-(2-methoxyphenyl)acetamide

2-(3-bromo-1-adamantyl)-N-(2-methoxyphenyl)acetamide (PubChem CID 3368240) has the molecular formula C19H24BrNO2 and a molecular weight of 378.31 g/mol. Its IUPAC name is 2-(3-bromo-1-adamantyl)-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(3-bromo-1-adamantyl)-N-(2-methoxyphenyl)acetamide
PubChem CID3368240
Molecular FormulaC19H24BrNO2
Molecular Weight378.31 g/mol
Exact Mass377.10
IUPAC Name2-(3-bromo-1-adamantyl)-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CC12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C19H24BrNO2/c1-23-16-5-3-2-4-15(16)21-17(22)11-18-7-13-6-14(8-18)10-19(20,9-13)12-18/h2-5,13-14H,6-12H2,1H3,(H,21,22)
InChIKeyPFMKOYOWCGERCV-UHFFFAOYSA-N
XLogP4.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-1-adamantyl)-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-(3-bromo-1-adamantyl)-N-(2-methoxyphenyl)acetamide (CID 3368240) is 2-(3-bromo-1-adamantyl)-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-(3-bromo-1-adamantyl)-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-(3-bromo-1-adamantyl)-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)CC12CC3CC(CC(Br)(C3)C1)C2.
What is the InChIKey of 2-(3-bromo-1-adamantyl)-N-(2-methoxyphenyl)acetamide?
The InChIKey is PFMKOYOWCGERCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrNO2/c1-23-16-5-3-2-4-15(16)21-17(22)11-18-7-13-6-14(8-18)10-19(20,9-13)12-18/h2-5,13-14H,6-12H2,1H3,(H,21,22).
What are the key properties of 2-(3-bromo-1-adamantyl)-N-(2-methoxyphenyl)acetamide?
2-(3-bromo-1-adamantyl)-N-(2-methoxyphenyl)acetamide has a molecular weight of 378.31 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-1-adamantyl)-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 3368240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).