2-(3-bromo-1-adamantyl)-N-[(2,5-dimethoxyphenyl)methyl]acetamide

C21H28BrNO3 — CID 46541541

IUPAC2-(3-bromo-1-adamantyl)-N-[(2,5-dimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc(OC)c(CNC(=O)CC23CC4CC(CC(Br)(C4)C2)C3)c1
InChIInChI=1S/C21H28BrNO3/c1-25-17-3-4-18(26-2)16(6-17)12-23-19(24)11-20-7-14-5-15(8-20)10-21(22,9-14)13-20/h3-4,6,14-15H,5,7-13H2,1-2H3,(H,23,24)
InChIKeyZJPYVMWUZFFVJU-UHFFFAOYSA-N
MW422.36 g/mol
LogP4.44
Rot. Bonds6

About 2-(3-bromo-1-adamantyl)-N-[(2,5-dimethoxyphenyl)methyl]acetamide

2-(3-bromo-1-adamantyl)-N-[(2,5-dimethoxyphenyl)methyl]acetamide (PubChem CID 46541541) has the molecular formula C21H28BrNO3 and a molecular weight of 422.36 g/mol. Its IUPAC name is 2-(3-bromo-1-adamantyl)-N-[(2,5-dimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(3-bromo-1-adamantyl)-N-[(2,5-dimethoxyphenyl)methyl]acetamide
PubChem CID46541541
Molecular FormulaC21H28BrNO3
Molecular Weight422.36 g/mol
Exact Mass421.13
IUPAC Name2-(3-bromo-1-adamantyl)-N-[(2,5-dimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc(OC)c(CNC(=O)CC23CC4CC(CC(Br)(C4)C2)C3)c1
InChIInChI=1S/C21H28BrNO3/c1-25-17-3-4-18(26-2)16(6-17)12-23-19(24)11-20-7-14-5-15(8-20)10-21(22,9-14)13-20/h3-4,6,14-15H,5,7-13H2,1-2H3,(H,23,24)
InChIKeyZJPYVMWUZFFVJU-UHFFFAOYSA-N
XLogP4.44
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 54.44
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,7R)-3-hydroxy-1-adamantyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 9270327
N-(1-adamantylmethyl)-3-(2,5-dimethoxyphenyl)propanamide
CID 46563293
2-(3-bromo-1-adamantyl)-N-(thiophen-2-ylmethyl)acetamide
CID 4814345
(5S,7R)-3-bromo-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide
CID 7698259
N-[(2,5-dimethoxyphenyl)methyl]-4-(methylamino)butanamide
CID 61252269
1-N,4-N-bis[(2,5-dimethoxyphenyl)methyl]benzene-1,4-dicarboxamide
CID 46542093
[2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 34779349
1-[(2,5-dimethoxyphenyl)methyl]-3-(2,2-dimethylpropyl)urea
CID 110774827
3-(3,4-dimethoxyphenyl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide
CID 33109851
methyl (2S)-2-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]-3-methylbutanoate
CID 6560086
2-(2,4-dichlorophenyl)-N-[(2,5-dimethoxyphenyl)methyl]acetamide
CID 33100291
4-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]-N,N-dimethylbenzamide
CID 8698806

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-1-adamantyl)-N-[(2,5-dimethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-(3-bromo-1-adamantyl)-N-[(2,5-dimethoxyphenyl)methyl]acetamide (CID 46541541) is 2-(3-bromo-1-adamantyl)-N-[(2,5-dimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-(3-bromo-1-adamantyl)-N-[(2,5-dimethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-(3-bromo-1-adamantyl)-N-[(2,5-dimethoxyphenyl)methyl]acetamide is COc1ccc(OC)c(CNC(=O)CC23CC4CC(CC(Br)(C4)C2)C3)c1.
What is the InChIKey of 2-(3-bromo-1-adamantyl)-N-[(2,5-dimethoxyphenyl)methyl]acetamide?
The InChIKey is ZJPYVMWUZFFVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrNO3/c1-25-17-3-4-18(26-2)16(6-17)12-23-19(24)11-20-7-14-5-15(8-20)10-21(22,9-14)13-20/h3-4,6,14-15H,5,7-13H2,1-2H3,(H,23,24).
What are the key properties of 2-(3-bromo-1-adamantyl)-N-[(2,5-dimethoxyphenyl)methyl]acetamide?
2-(3-bromo-1-adamantyl)-N-[(2,5-dimethoxyphenyl)methyl]acetamide has a molecular weight of 422.36 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-1-adamantyl)-N-[(2,5-dimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 46541541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).