2-adamantyl-(3-chloro-4-methylpiperidin-1-yl)methanone

C17H26ClNO — CID 102961323

IUPAC2-adamantyl-(3-chloro-4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)C2C3CC4CC(C3)CC2C4)CC1Cl
InChIInChI=1S/C17H26ClNO/c1-10-2-3-19(9-15(10)18)17(20)16-13-5-11-4-12(7-13)8-14(16)6-11/h10-16H,2-9H2,1H3
InChIKeyZZQFKFFPPHKQFN-UHFFFAOYSA-N
MW295.85 g/mol
LogP3.53
Rot. Bonds1

About 2-adamantyl-(3-chloro-4-methylpiperidin-1-yl)methanone

2-adamantyl-(3-chloro-4-methylpiperidin-1-yl)methanone (PubChem CID 102961323) has the molecular formula C17H26ClNO and a molecular weight of 295.85 g/mol. Its IUPAC name is 2-adamantyl-(3-chloro-4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name2-adamantyl-(3-chloro-4-methylpiperidin-1-yl)methanone
PubChem CID102961323
Molecular FormulaC17H26ClNO
Molecular Weight295.85 g/mol
Exact Mass295.17
IUPAC Name2-adamantyl-(3-chloro-4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)C2C3CC4CC(C3)CC2C4)CC1Cl
InChIInChI=1S/C17H26ClNO/c1-10-2-3-19(9-15(10)18)17(20)16-13-5-11-4-12(7-13)8-14(16)6-11/h10-16H,2-9H2,1H3
InChIKeyZZQFKFFPPHKQFN-UHFFFAOYSA-N
XLogP3.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.85
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-adamantyl-(4-chloro-3-methylpiperidin-1-yl)methanone
CID 114683132
2-adamantyl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 71683274
(3-chloro-4-methylpiperidin-1-yl)-cyclobutylmethanone
CID 102961823
(3-chloro-4-methylpiperidin-1-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 102961315
2-[1-(adamantane-2-carbonyl)pyrrolidin-3-yl]acetic acid
CID 81099407
2-adamantyl(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81486334
2-adamantyl-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119562542
1-[4-(adamantane-2-carbonyl)piperazin-1-yl]ethanone
CID 4786894
(3-chloro-4-methylpiperidin-1-yl)-(3-methyloxolan-2-yl)methanone
CID 102961746
1-(adamantane-2-carbonyl)piperidine-3-carbothioamide
CID 81100539
1-(3-chloro-4-methylpiperidin-1-yl)-2-cyclopentylethanone
CID 102961260
(3R,4R)-1-(adamantane-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120980155

Frequently Asked Questions

What is the IUPAC name of 2-adamantyl-(3-chloro-4-methylpiperidin-1-yl)methanone?
The IUPAC name of 2-adamantyl-(3-chloro-4-methylpiperidin-1-yl)methanone (CID 102961323) is 2-adamantyl-(3-chloro-4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for 2-adamantyl-(3-chloro-4-methylpiperidin-1-yl)methanone?
The canonical SMILES for 2-adamantyl-(3-chloro-4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)C2C3CC4CC(C3)CC2C4)CC1Cl.
What is the InChIKey of 2-adamantyl-(3-chloro-4-methylpiperidin-1-yl)methanone?
The InChIKey is ZZQFKFFPPHKQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO/c1-10-2-3-19(9-15(10)18)17(20)16-13-5-11-4-12(7-13)8-14(16)6-11/h10-16H,2-9H2,1H3.
What are the key properties of 2-adamantyl-(3-chloro-4-methylpiperidin-1-yl)methanone?
2-adamantyl-(3-chloro-4-methylpiperidin-1-yl)methanone has a molecular weight of 295.85 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl-(3-chloro-4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 102961323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).