3-[2-(1-adamantyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine

C20H35N3O — CID 109381598

IUPAC3-[2-(1-adamantyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(/NCCC12CC3CC(CC(C3)C1)C2)N(C)CC1CCOC1
InChIInChI=1S/C20H35N3O/c1-21-19(23(2)13-15-3-6-24-14-15)22-5-4-20-10-16-7-17(11-20)9-18(8-16)12-20/h15-18H,3-14H2,1-2H3,(H,21,22)
InChIKeyYCLOONHIFJLYMC-UHFFFAOYSA-N
MW333.52 g/mol
LogP3.14
Rot. Bonds5

About 3-[2-(1-adamantyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine

3-[2-(1-adamantyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109381598) has the molecular formula C20H35N3O and a molecular weight of 333.52 g/mol. Its IUPAC name is 3-[2-(1-adamantyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name3-[2-(1-adamantyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109381598
Molecular FormulaC20H35N3O
Molecular Weight333.52 g/mol
Exact Mass333.28
IUPAC Name3-[2-(1-adamantyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(/NCCC12CC3CC(CC(C3)C1)C2)N(C)CC1CCOC1
InChIInChI=1S/C20H35N3O/c1-21-19(23(2)13-15-3-6-24-14-15)22-5-4-20-10-16-7-17(11-20)9-18(8-16)12-20/h15-18H,3-14H2,1-2H3,(H,21,22)
InChIKeyYCLOONHIFJLYMC-UHFFFAOYSA-N
XLogP3.14
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.52
LogP ≤ 53.14
H-Bond Donors ≤ 51
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

3-[3-(ethylsulfonylamino)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382452
3-(3-fluoropropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384464
3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386507
1,2-dimethyl-3-(2-methylsulfanylethyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382973
3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386506
N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 109382398
3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385916
3-(2,2-difluoroethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386509
3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382413
3-[2-[ethyl(propan-2-yl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383912
3-[4-(2-methoxyethoxy)butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386597
3-(2-tert-butylsulfinylethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382271

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-adamantyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 3-[2-(1-adamantyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine (CID 109381598) is 3-[2-(1-adamantyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 3-[2-(1-adamantyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 3-[2-(1-adamantyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine is C/N=C(/NCCC12CC3CC(CC(C3)C1)C2)N(C)CC1CCOC1.
What is the InChIKey of 3-[2-(1-adamantyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is YCLOONHIFJLYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O/c1-21-19(23(2)13-15-3-6-24-14-15)22-5-4-20-10-16-7-17(11-20)9-18(8-16)12-20/h15-18H,3-14H2,1-2H3,(H,21,22).
What are the key properties of 3-[2-(1-adamantyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
3-[2-(1-adamantyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 333.52 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-adamantyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109381598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).