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

C18H30ClN2O- — CID 53351415

IUPAC(3,5-dimethyl-1-adamantyl)-(4-methylpiperazin-1-yl)methanone chloride
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/p-1
InChIKeyZBJMGIJCWZKHBP-UHFFFAOYSA-M
MW325.90 g/mol
LogP-0.24
Rot. Bonds1

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

(3,5-dimethyl-1-adamantyl)-(4-methylpiperazin-1-yl)methanone chloride (PubChem CID 53351415) has the molecular formula C18H30ClN2O- and a molecular weight of 325.90 g/mol. Its IUPAC name is (3,5-dimethyl-1-adamantyl)-(4-methylpiperazin-1-yl)methanone chloride.

Molecular Properties

Compound Name(3,5-dimethyl-1-adamantyl)-(4-methylpiperazin-1-yl)methanone chloride
PubChem CID53351415
Molecular FormulaC18H30ClN2O-
Molecular Weight325.90 g/mol
Exact Mass325.21
IUPAC Name(3,5-dimethyl-1-adamantyl)-(4-methylpiperazin-1-yl)methanone chloride
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/p-1
InChIKeyZBJMGIJCWZKHBP-UHFFFAOYSA-M
XLogP-0.24
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.90
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3,5-dimethyl-1-adamantyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 6468261
(4-bromopiperidin-1-yl)-(3,5-dimethyl-1-adamantyl)methanone
CID 80655445
[(3R,5R)-3,5-dimethyl-1-adamantyl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone
CID 98262293
(3,5-dimethyl-1-adamantyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 119564263
(3,5-dimethyl-1-adamantyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 79423039
1-(azepan-1-yl)-2-[4-(3,5-dimethyladamantane-1-carbonyl)piperazin-1-yl]ethanone
CID 112799001
(3,5-dimethyl-1-adamantyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 6467515
[(3R,5R)-3,5-dimethyl-1-adamantyl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 98211204
(3,5-dimethyl-1-adamantyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 6467638
(3,5-dimethyl-1-adamantyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119644766
(4-methylpiperazin-1-yl)-[(3S,6R)-1-tricyclo[4.3.1.13,8]undecanyl]methanone
CID 7471137
(3,5-dimethyl-1-adamantyl)-(2-methylpiperidin-1-yl)methanone
CID 112793031

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1-adamantyl)-(4-methylpiperazin-1-yl)methanone chloride?
The IUPAC name of (3,5-dimethyl-1-adamantyl)-(4-methylpiperazin-1-yl)methanone chloride (CID 53351415) is (3,5-dimethyl-1-adamantyl)-(4-methylpiperazin-1-yl)methanone chloride.
What is the SMILES notation for (3,5-dimethyl-1-adamantyl)-(4-methylpiperazin-1-yl)methanone chloride?
The canonical SMILES for (3,5-dimethyl-1-adamantyl)-(4-methylpiperazin-1-yl)methanone chloride 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 chloride?
The InChIKey is ZBJMGIJCWZKHBP-UHFFFAOYSA-M. 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/p-1.
What are the key properties of (3,5-dimethyl-1-adamantyl)-(4-methylpiperazin-1-yl)methanone chloride?
(3,5-dimethyl-1-adamantyl)-(4-methylpiperazin-1-yl)methanone chloride has a molecular weight of 325.90 g/mol, XLogP of -0.24, 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 chloride is sourced from PubChem (CID 53351415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).