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

C17H26ClNO — CID 114683132

IUPAC2-adamantyl-(4-chloro-3-methylpiperidin-1-yl)methanone
SMILESCC1CN(C(=O)C2C3CC4CC(C3)CC2C4)CCC1Cl
InChIInChI=1S/C17H26ClNO/c1-10-9-19(3-2-15(10)18)17(20)16-13-5-11-4-12(7-13)8-14(16)6-11/h10-16H,2-9H2,1H3
InChIKeyCUXQPDYUIIYTJA-UHFFFAOYSA-N
MW295.85 g/mol
LogP3.53
Rot. Bonds1

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

2-adamantyl-(4-chloro-3-methylpiperidin-1-yl)methanone (PubChem CID 114683132) has the molecular formula C17H26ClNO and a molecular weight of 295.85 g/mol. Its IUPAC name is 2-adamantyl-(4-chloro-3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name2-adamantyl-(4-chloro-3-methylpiperidin-1-yl)methanone
PubChem CID114683132
Molecular FormulaC17H26ClNO
Molecular Weight295.85 g/mol
Exact Mass295.17
IUPAC Name2-adamantyl-(4-chloro-3-methylpiperidin-1-yl)methanone
SMILESCC1CN(C(=O)C2C3CC4CC(C3)CC2C4)CCC1Cl
InChIInChI=1S/C17H26ClNO/c1-10-9-19(3-2-15(10)18)17(20)16-13-5-11-4-12(7-13)8-14(16)6-11/h10-16H,2-9H2,1H3
InChIKeyCUXQPDYUIIYTJA-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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Frequently Asked Questions

What is the IUPAC name of 2-adamantyl-(4-chloro-3-methylpiperidin-1-yl)methanone?
The IUPAC name of 2-adamantyl-(4-chloro-3-methylpiperidin-1-yl)methanone (CID 114683132) is 2-adamantyl-(4-chloro-3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for 2-adamantyl-(4-chloro-3-methylpiperidin-1-yl)methanone?
The canonical SMILES for 2-adamantyl-(4-chloro-3-methylpiperidin-1-yl)methanone is CC1CN(C(=O)C2C3CC4CC(C3)CC2C4)CCC1Cl.
What is the InChIKey of 2-adamantyl-(4-chloro-3-methylpiperidin-1-yl)methanone?
The InChIKey is CUXQPDYUIIYTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO/c1-10-9-19(3-2-15(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-(4-chloro-3-methylpiperidin-1-yl)methanone?
2-adamantyl-(4-chloro-3-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-(4-chloro-3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 114683132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).