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

C21H28BrNO2 — CID 42997776

IUPAC2-(3-bromo-1-adamantyl)-N-(2-propoxyphenyl)acetamide
SMILESCCCOc1ccccc1NC(=O)CC12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C21H28BrNO2/c1-2-7-25-18-6-4-3-5-17(18)23-19(24)13-20-9-15-8-16(10-20)12-21(22,11-15)14-20/h3-6,15-16H,2,7-14H2,1H3,(H,23,24)
InChIKeyGPUUUACNXNAHKN-UHFFFAOYSA-N
MW406.36 g/mol
LogP5.54
Rot. Bonds6

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

2-(3-bromo-1-adamantyl)-N-(2-propoxyphenyl)acetamide (PubChem CID 42997776) has the molecular formula C21H28BrNO2 and a molecular weight of 406.36 g/mol. Its IUPAC name is 2-(3-bromo-1-adamantyl)-N-(2-propoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(3-bromo-1-adamantyl)-N-(2-propoxyphenyl)acetamide
PubChem CID42997776
Molecular FormulaC21H28BrNO2
Molecular Weight406.36 g/mol
Exact Mass405.13
IUPAC Name2-(3-bromo-1-adamantyl)-N-(2-propoxyphenyl)acetamide
SMILESCCCOc1ccccc1NC(=O)CC12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C21H28BrNO2/c1-2-7-25-18-6-4-3-5-17(18)23-19(24)13-20-9-15-8-16(10-20)12-21(22,11-15)14-20/h3-6,15-16H,2,7-14H2,1H3,(H,23,24)
InChIKeyGPUUUACNXNAHKN-UHFFFAOYSA-N
XLogP5.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.36
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3-bromo-1-adamantyl)-N-(2-propoxyphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5S,7S)-3-bromo-1-adamantyl]-N-(2-methoxyphenyl)acetamide
CID 98144134
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
2-[1-(aminomethyl)cyclobutyl]-N-(2-propoxyphenyl)acetamide
CID 81179040
2-(1-adamantyl)-N-[3-[3-(dimethylamino)propoxy]-2-methylphenyl]acetamide
CID 20660012
2-methylsulfanyl-N-(2-propoxyphenyl)acetamide
CID 112793569
3-amino-N-(2-propoxyphenyl)propanamide;hydrochloride
CID 119268305
4-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]-N,N-dimethylbenzamide
CID 8698806
3-(cyclopropylamino)-N-(2-propoxyphenyl)propanamide
CID 54925076
(5S,7R)-3-bromo-N-(2-methoxyphenyl)adamantane-1-carboxamide
CID 7732999
methyl N-(2-propoxyphenyl)carbamate
CID 19872099
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-(3-bromo-1-adamantyl)-N-(2-propoxyphenyl)acetamide?
The IUPAC name of 2-(3-bromo-1-adamantyl)-N-(2-propoxyphenyl)acetamide (CID 42997776) is 2-(3-bromo-1-adamantyl)-N-(2-propoxyphenyl)acetamide.
What is the SMILES notation for 2-(3-bromo-1-adamantyl)-N-(2-propoxyphenyl)acetamide?
The canonical SMILES for 2-(3-bromo-1-adamantyl)-N-(2-propoxyphenyl)acetamide is CCCOc1ccccc1NC(=O)CC12CC3CC(CC(Br)(C3)C1)C2.
What is the InChIKey of 2-(3-bromo-1-adamantyl)-N-(2-propoxyphenyl)acetamide?
The InChIKey is GPUUUACNXNAHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrNO2/c1-2-7-25-18-6-4-3-5-17(18)23-19(24)13-20-9-15-8-16(10-20)12-21(22,11-15)14-20/h3-6,15-16H,2,7-14H2,1H3,(H,23,24).
What are the key properties of 2-(3-bromo-1-adamantyl)-N-(2-propoxyphenyl)acetamide?
2-(3-bromo-1-adamantyl)-N-(2-propoxyphenyl)acetamide has a molecular weight of 406.36 g/mol, XLogP of 5.54, 6 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-propoxyphenyl)acetamide is sourced from PubChem (CID 42997776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).