(3,5-dimethyl-1-adamantyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride

C18H31ClN2O — CID 2842992

IUPAC(3,5-dimethyl-1-adamantyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCN1CCN(C(=O)C23CC4CC(C)(CC(C)(C4)C2)C3)CC1.Cl
InChIInChI=1S/C18H30N2O.ClH/c1-16-8-14-9-17(2,11-16)13-18(10-14,12-16)15(21)20-6-4-19(3)5-7-20;/h14H,4-13H2,1-3H3;1H
InChIKeyZBJMGIJCWZKHBP-UHFFFAOYSA-N
MW326.91 g/mol
LogP3.18
Rot. Bonds1

About (3,5-dimethyl-1-adamantyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride

(3,5-dimethyl-1-adamantyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 2842992) has the molecular formula C18H31ClN2O and a molecular weight of 326.91 g/mol. Its IUPAC name is (3,5-dimethyl-1-adamantyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(3,5-dimethyl-1-adamantyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
PubChem CID2842992
Molecular FormulaC18H31ClN2O
Molecular Weight326.91 g/mol
Exact Mass326.21
IUPAC Name(3,5-dimethyl-1-adamantyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCN1CCN(C(=O)C23CC4CC(C)(CC(C)(C4)C2)C3)CC1.Cl
InChIInChI=1S/C18H30N2O.ClH/c1-16-8-14-9-17(2,11-16)13-18(10-14,12-16)15(21)20-6-4-19(3)5-7-20;/h14H,4-13H2,1-3H3;1H
InChIKeyZBJMGIJCWZKHBP-UHFFFAOYSA-N
XLogP3.18
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.91
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1-adamantyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of (3,5-dimethyl-1-adamantyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride (CID 2842992) is (3,5-dimethyl-1-adamantyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for (3,5-dimethyl-1-adamantyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for (3,5-dimethyl-1-adamantyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride is CN1CCN(C(=O)C23CC4CC(C)(CC(C)(C4)C2)C3)CC1.Cl.
What is the InChIKey of (3,5-dimethyl-1-adamantyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is ZBJMGIJCWZKHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O.ClH/c1-16-8-14-9-17(2,11-16)13-18(10-14,12-16)15(21)20-6-4-19(3)5-7-20;/h14H,4-13H2,1-3H3;1H.
What are the key properties of (3,5-dimethyl-1-adamantyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride?
(3,5-dimethyl-1-adamantyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 326.91 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1-adamantyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 2842992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).