1-adamantyl-[2-(2-chloroethyl)piperidin-1-yl]methanone

C18H28ClNO — CID 63393538

IUPAC1-adamantyl-[2-(2-chloroethyl)piperidin-1-yl]methanone
SMILESO=C(N1CCCCC1CCCl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H28ClNO/c19-5-4-16-3-1-2-6-20(16)17(21)18-10-13-7-14(11-18)9-15(8-13)12-18/h13-16H,1-12H2
InChIKeySWFQSQXJPXOGFU-UHFFFAOYSA-N
MW309.88 g/mol
LogP4.21
Rot. Bonds3

About 1-adamantyl-[2-(2-chloroethyl)piperidin-1-yl]methanone

1-adamantyl-[2-(2-chloroethyl)piperidin-1-yl]methanone (PubChem CID 63393538) has the molecular formula C18H28ClNO and a molecular weight of 309.88 g/mol. Its IUPAC name is 1-adamantyl-[2-(2-chloroethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name1-adamantyl-[2-(2-chloroethyl)piperidin-1-yl]methanone
PubChem CID63393538
Molecular FormulaC18H28ClNO
Molecular Weight309.88 g/mol
Exact Mass309.19
IUPAC Name1-adamantyl-[2-(2-chloroethyl)piperidin-1-yl]methanone
SMILESO=C(N1CCCCC1CCCl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H28ClNO/c19-5-4-16-3-1-2-6-20(16)17(21)18-10-13-7-14(11-18)9-15(8-13)12-18/h13-16H,1-12H2
InChIKeySWFQSQXJPXOGFU-UHFFFAOYSA-N
XLogP4.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.88
LogP ≤ 54.21
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-(2-chloroethyl)piperidine-1-carboxylic acid
CID 53441587
1-adamantyl-(2-methylpiperidin-1-yl)methanone
CID 2896597
1-adamantyl-(2-methylpyrrolidin-1-yl)methanone
CID 110728183
1-[2-(2-chloroethyl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 63393880
tert-butyl (2R)-2-(2-chloroethyl)piperidine-1-carboxylate
CID 129372327
1-[2-(2-chloroethyl)piperidin-1-yl]-3-methylbutan-1-one
CID 63393584
1-adamantyl-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]methanone
CID 51856008
2-(3-chloropropyl)piperidine-1-carboxylic acid
CID 68868477
[2-(2-chloroethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 63393828
1-adamantyl(azepan-1-yl)methanone
CID 2838808
[2-(2-chloroethyl)piperidin-1-yl]-(2-chlorophenyl)methanone
CID 63394055
[2-(2-chloroethyl)piperidin-1-yl]-(2,3-dihydro-1H-inden-2-yl)methanone
CID 106894184

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[2-(2-chloroethyl)piperidin-1-yl]methanone?
The IUPAC name of 1-adamantyl-[2-(2-chloroethyl)piperidin-1-yl]methanone (CID 63393538) is 1-adamantyl-[2-(2-chloroethyl)piperidin-1-yl]methanone.
What is the SMILES notation for 1-adamantyl-[2-(2-chloroethyl)piperidin-1-yl]methanone?
The canonical SMILES for 1-adamantyl-[2-(2-chloroethyl)piperidin-1-yl]methanone is O=C(N1CCCCC1CCCl)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl-[2-(2-chloroethyl)piperidin-1-yl]methanone?
The InChIKey is SWFQSQXJPXOGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClNO/c19-5-4-16-3-1-2-6-20(16)17(21)18-10-13-7-14(11-18)9-15(8-13)12-18/h13-16H,1-12H2.
What are the key properties of 1-adamantyl-[2-(2-chloroethyl)piperidin-1-yl]methanone?
1-adamantyl-[2-(2-chloroethyl)piperidin-1-yl]methanone has a molecular weight of 309.88 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[2-(2-chloroethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 63393538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).