(3,5-dimethyl-1-adamantyl)-(1-methylimidazol-2-yl)methanone

C17H24N2O — CID 79995791

IUPAC(3,5-dimethyl-1-adamantyl)-(1-methylimidazol-2-yl)methanone
SMILESCn1ccnc1C(=O)C12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C17H24N2O/c1-15-6-12-7-16(2,9-15)11-17(8-12,10-15)13(20)14-18-4-5-19(14)3/h4-5,12H,6-11H2,1-3H3
InChIKeyIELPFJZTSMNUFO-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.60
Rot. Bonds2

About (3,5-dimethyl-1-adamantyl)-(1-methylimidazol-2-yl)methanone

(3,5-dimethyl-1-adamantyl)-(1-methylimidazol-2-yl)methanone (PubChem CID 79995791) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is (3,5-dimethyl-1-adamantyl)-(1-methylimidazol-2-yl)methanone.

Molecular Properties

Compound Name(3,5-dimethyl-1-adamantyl)-(1-methylimidazol-2-yl)methanone
PubChem CID79995791
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name(3,5-dimethyl-1-adamantyl)-(1-methylimidazol-2-yl)methanone
SMILESCn1ccnc1C(=O)C12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C17H24N2O/c1-15-6-12-7-16(2,9-15)11-17(8-12,10-15)13(20)14-18-4-5-19(14)3/h4-5,12H,6-11H2,1-3H3
InChIKeyIELPFJZTSMNUFO-UHFFFAOYSA-N
XLogP3.60
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1-adamantyl)-(1-methylimidazol-2-yl)methanone?
The IUPAC name of (3,5-dimethyl-1-adamantyl)-(1-methylimidazol-2-yl)methanone (CID 79995791) is (3,5-dimethyl-1-adamantyl)-(1-methylimidazol-2-yl)methanone.
What is the SMILES notation for (3,5-dimethyl-1-adamantyl)-(1-methylimidazol-2-yl)methanone?
The canonical SMILES for (3,5-dimethyl-1-adamantyl)-(1-methylimidazol-2-yl)methanone is Cn1ccnc1C(=O)C12CC3CC(C)(CC(C)(C3)C1)C2.
What is the InChIKey of (3,5-dimethyl-1-adamantyl)-(1-methylimidazol-2-yl)methanone?
The InChIKey is IELPFJZTSMNUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-15-6-12-7-16(2,9-15)11-17(8-12,10-15)13(20)14-18-4-5-19(14)3/h4-5,12H,6-11H2,1-3H3.
What are the key properties of (3,5-dimethyl-1-adamantyl)-(1-methylimidazol-2-yl)methanone?
(3,5-dimethyl-1-adamantyl)-(1-methylimidazol-2-yl)methanone has a molecular weight of 272.39 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1-adamantyl)-(1-methylimidazol-2-yl)methanone is sourced from PubChem (CID 79995791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).