1-adamantyl-[4-(1-chloroethyl)piperidin-1-yl]methanone

C18H28ClNO — CID 106838853

IUPAC1-adamantyl-[4-(1-chloroethyl)piperidin-1-yl]methanone
SMILESCC(Cl)C1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C18H28ClNO/c1-12(19)16-2-4-20(5-3-16)17(21)18-9-13-6-14(10-18)8-15(7-13)11-18/h12-16H,2-11H2,1H3
InChIKeyXZCUCJDLJBICLF-UHFFFAOYSA-N
MW309.88 g/mol
LogP4.07
Rot. Bonds2

About 1-adamantyl-[4-(1-chloroethyl)piperidin-1-yl]methanone

1-adamantyl-[4-(1-chloroethyl)piperidin-1-yl]methanone (PubChem CID 106838853) has the molecular formula C18H28ClNO and a molecular weight of 309.88 g/mol. Its IUPAC name is 1-adamantyl-[4-(1-chloroethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name1-adamantyl-[4-(1-chloroethyl)piperidin-1-yl]methanone
PubChem CID106838853
Molecular FormulaC18H28ClNO
Molecular Weight309.88 g/mol
Exact Mass309.19
IUPAC Name1-adamantyl-[4-(1-chloroethyl)piperidin-1-yl]methanone
SMILESCC(Cl)C1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C18H28ClNO/c1-12(19)16-2-4-20(5-3-16)17(21)18-9-13-6-14(10-18)8-15(7-13)11-18/h12-16H,2-11H2,1H3
InChIKeyXZCUCJDLJBICLF-UHFFFAOYSA-N
XLogP4.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.88
LogP ≤ 54.07
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

1-adamantyl-[4-(1-aminoethyl)piperidin-1-yl]methanone
CID 63594641
1-adamantyl-(4-propan-2-yloxypiperidin-1-yl)methanone
CID 110725415
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-chloropropan-1-one
CID 108570247
1-adamantyl-(4-aminopiperidin-1-yl)methanone;hydrochloride
CID 110204181
(4-methylpiperazin-1-yl)-[(3S,6R)-1-tricyclo[4.3.1.13,8]undecanyl]methanone
CID 7471137
1-adamantyl(azepan-1-yl)methanone
CID 2838808
1-adamantyl-(3-ethyl-4-hydroxypiperidin-1-yl)methanone
CID 114509932
methyl 4-(adamantane-1-carbonyl)piperazine-1-carboxylate
CID 110365670
[4-[(3S,6S)-tricyclo[4.3.1.13,8]undecane-1-carbonyl]piperazin-1-yl]-[(1R,8R)-3-tricyclo[4.3.1.13,8]undecanyl]methanone
CID 98129534
1-adamantyl(piperazin-1-yl)methanone;hydrochloride
CID 17233942
1-adamantyl(1,4,7,10,13,16-hexaoxa-19-azacyclohenicos-19-yl)methanone
CID 19387509
1-adamantyl-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 71805518

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[4-(1-chloroethyl)piperidin-1-yl]methanone?
The IUPAC name of 1-adamantyl-[4-(1-chloroethyl)piperidin-1-yl]methanone (CID 106838853) is 1-adamantyl-[4-(1-chloroethyl)piperidin-1-yl]methanone.
What is the SMILES notation for 1-adamantyl-[4-(1-chloroethyl)piperidin-1-yl]methanone?
The canonical SMILES for 1-adamantyl-[4-(1-chloroethyl)piperidin-1-yl]methanone is CC(Cl)C1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of 1-adamantyl-[4-(1-chloroethyl)piperidin-1-yl]methanone?
The InChIKey is XZCUCJDLJBICLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClNO/c1-12(19)16-2-4-20(5-3-16)17(21)18-9-13-6-14(10-18)8-15(7-13)11-18/h12-16H,2-11H2,1H3.
What are the key properties of 1-adamantyl-[4-(1-chloroethyl)piperidin-1-yl]methanone?
1-adamantyl-[4-(1-chloroethyl)piperidin-1-yl]methanone has a molecular weight of 309.88 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[4-(1-chloroethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 106838853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).