methyl N-(1-adamantyl)-3,3-dimethylbutanimidate

C17H29NO — CID 98127220

IUPACmethyl N-(1-adamantyl)-3,3-dimethylbutanimidate
SMILESCO/C(CC(C)(C)C)=N\C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H29NO/c1-16(2,3)11-15(19-4)18-17-8-12-5-13(9-17)7-14(6-12)10-17/h12-14H,5-11H2,1-4H3/b18-15-
InChIKeyGLFZQFVMTMNSLK-SDXDJHTJSA-N
MW263.42 g/mol
LogP4.44
Rot. Bonds2

About methyl N-(1-adamantyl)-3,3-dimethylbutanimidate

methyl N-(1-adamantyl)-3,3-dimethylbutanimidate (PubChem CID 98127220) has the molecular formula C17H29NO and a molecular weight of 263.42 g/mol. Its IUPAC name is methyl N-(1-adamantyl)-3,3-dimethylbutanimidate.

Molecular Properties

Compound Namemethyl N-(1-adamantyl)-3,3-dimethylbutanimidate
PubChem CID98127220
Molecular FormulaC17H29NO
Molecular Weight263.42 g/mol
Exact Mass263.22
IUPAC Namemethyl N-(1-adamantyl)-3,3-dimethylbutanimidate
SMILESCO/C(CC(C)(C)C)=N\C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H29NO/c1-16(2,3)11-15(19-4)18-17-8-12-5-13(9-17)7-14(6-12)10-17/h12-14H,5-11H2,1-4H3/b18-15-
InChIKeyGLFZQFVMTMNSLK-SDXDJHTJSA-N
XLogP4.44
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.42
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(1-adamantyl)-1-hydroxyguanidine
CID 62483921
N,N'-bis(1-adamantyl)-2,2-dimethylpropanimidamide
CID 15393138
methyl N'-(1-adamantyl)carbamimidothioate
CID 134112347
methyl N'-(1-adamantyl)-N-aminocarbamimidothioate iodide
CID 45108729
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate
CID 7950815
ethyl N-(1-adamantyl)-3-diethoxyphosphorylpropanimidate
CID 101258967
(2-methyl-4-oxopentan-2-yl) adamantane-1-carboxylate
CID 59945043
1-N',4-N'-bis(1-adamantyl)cyclohexane-1,4-dicarboximidamide
CID 171722216
4-O-(1-adamantyl) 1-O-methyl 2-ethyl-2-methylbutanedioate
CID 54131169
[5-(adamantane-1-carbonyloxy)-2,5-dimethylhexan-2-yl] adamantane-1-carboxylate
CID 15476348
2-(1-adamantyl)propan-2-yl methyl carbonate
CID 118343727
methyl (3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carboxylate
CID 102239853

Frequently Asked Questions

What is the IUPAC name of methyl N-(1-adamantyl)-3,3-dimethylbutanimidate?
The IUPAC name of methyl N-(1-adamantyl)-3,3-dimethylbutanimidate (CID 98127220) is methyl N-(1-adamantyl)-3,3-dimethylbutanimidate.
What is the SMILES notation for methyl N-(1-adamantyl)-3,3-dimethylbutanimidate?
The canonical SMILES for methyl N-(1-adamantyl)-3,3-dimethylbutanimidate is CO/C(CC(C)(C)C)=N\C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl N-(1-adamantyl)-3,3-dimethylbutanimidate?
The InChIKey is GLFZQFVMTMNSLK-SDXDJHTJSA-N. The full InChI is InChI=1S/C17H29NO/c1-16(2,3)11-15(19-4)18-17-8-12-5-13(9-17)7-14(6-12)10-17/h12-14H,5-11H2,1-4H3/b18-15-.
What are the key properties of methyl N-(1-adamantyl)-3,3-dimethylbutanimidate?
methyl N-(1-adamantyl)-3,3-dimethylbutanimidate has a molecular weight of 263.42 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(1-adamantyl)-3,3-dimethylbutanimidate is sourced from PubChem (CID 98127220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).