2-(1-adamantyl)-1-(3-methoxyphenyl)guanidine

C18H25N3O — CID 15065449

IUPAC2-(1-adamantyl)-1-(3-methoxyphenyl)guanidine
SMILESCOc1cccc(N/C(N)=N/C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C18H25N3O/c1-22-16-4-2-3-15(8-16)20-17(19)21-18-9-12-5-13(10-18)7-14(6-12)11-18/h2-4,8,12-14H,5-7,9-11H2,1H3,(H3,19,20,21)
InChIKeyHXEOOVDVZWTHKT-UHFFFAOYSA-N
MW299.42 g/mol
LogP3.39
Rot. Bonds3

About 2-(1-adamantyl)-1-(3-methoxyphenyl)guanidine

2-(1-adamantyl)-1-(3-methoxyphenyl)guanidine (PubChem CID 15065449) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is 2-(1-adamantyl)-1-(3-methoxyphenyl)guanidine.

Molecular Properties

Compound Name2-(1-adamantyl)-1-(3-methoxyphenyl)guanidine
PubChem CID15065449
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name2-(1-adamantyl)-1-(3-methoxyphenyl)guanidine
SMILESCOc1cccc(N/C(N)=N/C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C18H25N3O/c1-22-16-4-2-3-15(8-16)20-17(19)21-18-9-12-5-13(10-18)7-14(6-12)11-18/h2-4,8,12-14H,5-7,9-11H2,1H3,(H3,19,20,21)
InChIKeyHXEOOVDVZWTHKT-UHFFFAOYSA-N
XLogP3.39
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 53.39
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1-(3-methoxyphenyl)guanidine?
The IUPAC name of 2-(1-adamantyl)-1-(3-methoxyphenyl)guanidine (CID 15065449) is 2-(1-adamantyl)-1-(3-methoxyphenyl)guanidine.
What is the SMILES notation for 2-(1-adamantyl)-1-(3-methoxyphenyl)guanidine?
The canonical SMILES for 2-(1-adamantyl)-1-(3-methoxyphenyl)guanidine is COc1cccc(N/C(N)=N/C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 2-(1-adamantyl)-1-(3-methoxyphenyl)guanidine?
The InChIKey is HXEOOVDVZWTHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O/c1-22-16-4-2-3-15(8-16)20-17(19)21-18-9-12-5-13(10-18)7-14(6-12)11-18/h2-4,8,12-14H,5-7,9-11H2,1H3,(H3,19,20,21).
What are the key properties of 2-(1-adamantyl)-1-(3-methoxyphenyl)guanidine?
2-(1-adamantyl)-1-(3-methoxyphenyl)guanidine has a molecular weight of 299.42 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1-(3-methoxyphenyl)guanidine is sourced from PubChem (CID 15065449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).