2-(3-bromo-1-adamantyl)-N-(2,3-dimethylcyclohexyl)acetamide

C20H32BrNO — CID 5074995

IUPAC2-(3-bromo-1-adamantyl)-N-(2,3-dimethylcyclohexyl)acetamide
SMILESCC1CCCC(NC(=O)CC23CC4CC(CC(Br)(C4)C2)C3)C1C
InChIInChI=1S/C20H32BrNO/c1-13-4-3-5-17(14(13)2)22-18(23)11-19-7-15-6-16(8-19)10-20(21,9-15)12-19/h13-17H,3-12H2,1-2H3,(H,22,23)
InChIKeyQRLXYXPSDDQCER-UHFFFAOYSA-N
MW382.39 g/mol
LogP5.05
Rot. Bonds3

About 2-(3-bromo-1-adamantyl)-N-(2,3-dimethylcyclohexyl)acetamide

2-(3-bromo-1-adamantyl)-N-(2,3-dimethylcyclohexyl)acetamide (PubChem CID 5074995) has the molecular formula C20H32BrNO and a molecular weight of 382.39 g/mol. Its IUPAC name is 2-(3-bromo-1-adamantyl)-N-(2,3-dimethylcyclohexyl)acetamide.

Molecular Properties

Compound Name2-(3-bromo-1-adamantyl)-N-(2,3-dimethylcyclohexyl)acetamide
PubChem CID5074995
Molecular FormulaC20H32BrNO
Molecular Weight382.39 g/mol
Exact Mass381.17
IUPAC Name2-(3-bromo-1-adamantyl)-N-(2,3-dimethylcyclohexyl)acetamide
SMILESCC1CCCC(NC(=O)CC23CC4CC(CC(Br)(C4)C2)C3)C1C
InChIInChI=1S/C20H32BrNO/c1-13-4-3-5-17(14(13)2)22-18(23)11-19-7-15-6-16(8-19)10-20(21,9-15)12-19/h13-17H,3-12H2,1-2H3,(H,22,23)
InChIKeyQRLXYXPSDDQCER-UHFFFAOYSA-N
XLogP5.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.39
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-cyclooctylacetamide
CID 21268392
(1R)-2,2-dibromo-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-methylcyclopropane-1-carboxamide
CID 27520020
N-(2,3-dimethylcyclohexyl)-2-(propan-2-ylamino)acetamide
CID 60648714
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] adamantane-2-carboxylate
CID 11929135
5-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-5-oxopentanoic acid
CID 7317755
2-azido-N-(2,3-dimethylcyclohexyl)acetamide
CID 61374962
methyl N-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]carbamate
CID 47303429
N-(2,3-dimethylcyclohexyl)tridecanamide
CID 57307251
N-cyclopropyl-2-[[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-methylamino]acetamide
CID 11934719
4-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]-N,N-dimethylbenzamide
CID 8698806
N-(2,3-dimethylcyclohexyl)-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)acetamide
CID 63768358
N-(2,3-dimethylcyclohexyl)decanamide;ethane
CID 143436811

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-1-adamantyl)-N-(2,3-dimethylcyclohexyl)acetamide?
The IUPAC name of 2-(3-bromo-1-adamantyl)-N-(2,3-dimethylcyclohexyl)acetamide (CID 5074995) is 2-(3-bromo-1-adamantyl)-N-(2,3-dimethylcyclohexyl)acetamide.
What is the SMILES notation for 2-(3-bromo-1-adamantyl)-N-(2,3-dimethylcyclohexyl)acetamide?
The canonical SMILES for 2-(3-bromo-1-adamantyl)-N-(2,3-dimethylcyclohexyl)acetamide is CC1CCCC(NC(=O)CC23CC4CC(CC(Br)(C4)C2)C3)C1C.
What is the InChIKey of 2-(3-bromo-1-adamantyl)-N-(2,3-dimethylcyclohexyl)acetamide?
The InChIKey is QRLXYXPSDDQCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32BrNO/c1-13-4-3-5-17(14(13)2)22-18(23)11-19-7-15-6-16(8-19)10-20(21,9-15)12-19/h13-17H,3-12H2,1-2H3,(H,22,23).
What are the key properties of 2-(3-bromo-1-adamantyl)-N-(2,3-dimethylcyclohexyl)acetamide?
2-(3-bromo-1-adamantyl)-N-(2,3-dimethylcyclohexyl)acetamide has a molecular weight of 382.39 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-1-adamantyl)-N-(2,3-dimethylcyclohexyl)acetamide is sourced from PubChem (CID 5074995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).