2-[(5S,7S)-3-bromo-1-adamantyl]-N-(2-methoxyphenyl)acetamide

C19H24BrNO2 — CID 98144134

IUPAC2-[(5S,7S)-3-bromo-1-adamantyl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CC12C[C@@H]3C[C@H](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)/t13-,14-,18?,19?/m0/s1
InChIKeyPFMKOYOWCGERCV-IHWOHKJGSA-N
MW378.31 g/mol
LogP4.76
Rot. Bonds4

About 2-[(5S,7S)-3-bromo-1-adamantyl]-N-(2-methoxyphenyl)acetamide

2-[(5S,7S)-3-bromo-1-adamantyl]-N-(2-methoxyphenyl)acetamide (PubChem CID 98144134) has the molecular formula C19H24BrNO2 and a molecular weight of 378.31 g/mol. Its IUPAC name is 2-[(5S,7S)-3-bromo-1-adamantyl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(5S,7S)-3-bromo-1-adamantyl]-N-(2-methoxyphenyl)acetamide
PubChem CID98144134
Molecular FormulaC19H24BrNO2
Molecular Weight378.31 g/mol
Exact Mass377.10
IUPAC Name2-[(5S,7S)-3-bromo-1-adamantyl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CC12C[C@@H]3C[C@H](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)/t13-,14-,18?,19?/m0/s1
InChIKeyPFMKOYOWCGERCV-IHWOHKJGSA-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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Related Compounds

2-(3-bromo-1-adamantyl)-N-(2-propoxyphenyl)acetamide
CID 42997776
2-(3-bromo-1-adamantyl)-N-[2-(difluoromethoxy)phenyl]acetamide
CID 4005768
2-[(5R,7R)-3-bromo-1-adamantyl]-N-(2-chloro-4,5-dimethoxyphenyl)acetamide
CID 98341333
(5S,7R)-3-bromo-N-(2-methoxyphenyl)adamantane-1-carboxamide
CID 7732999
2-[(5S,7S)-3-bromo-1-adamantyl]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 98630281
2-(3-bromo-1-adamantyl)-N-[(2,5-dimethoxyphenyl)methyl]acetamide
CID 46541541
2-(1-adamantyl)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 2959876
4-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]benzamide
CID 2370309
4-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]-N,N-dimethylbenzamide
CID 8698806
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 7695474
N-(1-adamantylmethyl)-2-[[2-(2-methoxyanilino)-2-oxoethyl]-propylamino]acetamide
CID 9168519
2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1R)-1-[2-(difluoromethoxy)phenyl]ethyl]acetamide
CID 98685276

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,7S)-3-bromo-1-adamantyl]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[(5S,7S)-3-bromo-1-adamantyl]-N-(2-methoxyphenyl)acetamide (CID 98144134) is 2-[(5S,7S)-3-bromo-1-adamantyl]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(5S,7S)-3-bromo-1-adamantyl]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(5S,7S)-3-bromo-1-adamantyl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)CC12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2.
What is the InChIKey of 2-[(5S,7S)-3-bromo-1-adamantyl]-N-(2-methoxyphenyl)acetamide?
The InChIKey is PFMKOYOWCGERCV-IHWOHKJGSA-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)/t13-,14-,18?,19?/m0/s1.
What are the key properties of 2-[(5S,7S)-3-bromo-1-adamantyl]-N-(2-methoxyphenyl)acetamide?
2-[(5S,7S)-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-[(5S,7S)-3-bromo-1-adamantyl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 98144134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).