2-[(5R,7R)-3-bromo-1-adamantyl]-N-(2-chloro-4,5-dimethoxyphenyl)acetamide

C20H25BrClNO3 — CID 98341333

IUPAC2-[(5R,7R)-3-bromo-1-adamantyl]-N-(2-chloro-4,5-dimethoxyphenyl)acetamide
SMILESCOc1cc(Cl)c(NC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1OC
InChIInChI=1S/C20H25BrClNO3/c1-25-16-4-14(22)15(5-17(16)26-2)23-18(24)10-19-6-12-3-13(7-19)9-20(21,8-12)11-19/h4-5,12-13H,3,6-11H2,1-2H3,(H,23,24)/t12-,13-,19?,20?/m1/s1
InChIKeyMAERJVOHQDQDFS-CJKMCJCZSA-N
MW442.78 g/mol
LogP5.42
Rot. Bonds5

About 2-[(5R,7R)-3-bromo-1-adamantyl]-N-(2-chloro-4,5-dimethoxyphenyl)acetamide

2-[(5R,7R)-3-bromo-1-adamantyl]-N-(2-chloro-4,5-dimethoxyphenyl)acetamide (PubChem CID 98341333) has the molecular formula C20H25BrClNO3 and a molecular weight of 442.78 g/mol. Its IUPAC name is 2-[(5R,7R)-3-bromo-1-adamantyl]-N-(2-chloro-4,5-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(5R,7R)-3-bromo-1-adamantyl]-N-(2-chloro-4,5-dimethoxyphenyl)acetamide
PubChem CID98341333
Molecular FormulaC20H25BrClNO3
Molecular Weight442.78 g/mol
Exact Mass441.07
IUPAC Name2-[(5R,7R)-3-bromo-1-adamantyl]-N-(2-chloro-4,5-dimethoxyphenyl)acetamide
SMILESCOc1cc(Cl)c(NC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1OC
InChIInChI=1S/C20H25BrClNO3/c1-25-16-4-14(22)15(5-17(16)26-2)23-18(24)10-19-6-12-3-13(7-19)9-20(21,8-12)11-19/h4-5,12-13H,3,6-11H2,1-2H3,(H,23,24)/t12-,13-,19?,20?/m1/s1
InChIKeyMAERJVOHQDQDFS-CJKMCJCZSA-N
XLogP5.42
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.78
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(5S,7S)-3-bromo-1-adamantyl]-N-(2-methoxyphenyl)acetamide
CID 98144134
2-[(5S,7S)-3-bromo-1-adamantyl]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 98630281
2-(1-adamantyl)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 2959876
2-(3-bromo-1-adamantyl)-N-[(2,5-dimethoxyphenyl)methyl]acetamide
CID 46541541
2-(3-bromo-1-adamantyl)-N-(2-propoxyphenyl)acetamide
CID 42997776
2-(3-bromo-1-adamantyl)-N-[2-(difluoromethoxy)phenyl]acetamide
CID 4005768
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
N-(2-chloro-4,5-dimethoxyphenyl)-3,3-dimethylbutanamide
CID 18139937
N-(2-chloro-4,5-dimethoxyphenyl)acetamide
CID 60709552
2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 100818351
N-[3-[[2-(1-adamantyl)acetyl]amino]-4-chlorophenyl]propanamide
CID 3357853

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,7R)-3-bromo-1-adamantyl]-N-(2-chloro-4,5-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[(5R,7R)-3-bromo-1-adamantyl]-N-(2-chloro-4,5-dimethoxyphenyl)acetamide (CID 98341333) is 2-[(5R,7R)-3-bromo-1-adamantyl]-N-(2-chloro-4,5-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(5R,7R)-3-bromo-1-adamantyl]-N-(2-chloro-4,5-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[(5R,7R)-3-bromo-1-adamantyl]-N-(2-chloro-4,5-dimethoxyphenyl)acetamide is COc1cc(Cl)c(NC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1OC.
What is the InChIKey of 2-[(5R,7R)-3-bromo-1-adamantyl]-N-(2-chloro-4,5-dimethoxyphenyl)acetamide?
The InChIKey is MAERJVOHQDQDFS-CJKMCJCZSA-N. The full InChI is InChI=1S/C20H25BrClNO3/c1-25-16-4-14(22)15(5-17(16)26-2)23-18(24)10-19-6-12-3-13(7-19)9-20(21,8-12)11-19/h4-5,12-13H,3,6-11H2,1-2H3,(H,23,24)/t12-,13-,19?,20?/m1/s1.
What are the key properties of 2-[(5R,7R)-3-bromo-1-adamantyl]-N-(2-chloro-4,5-dimethoxyphenyl)acetamide?
2-[(5R,7R)-3-bromo-1-adamantyl]-N-(2-chloro-4,5-dimethoxyphenyl)acetamide has a molecular weight of 442.78 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,7R)-3-bromo-1-adamantyl]-N-(2-chloro-4,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 98341333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).