2-(1-adamantyl)-1-(2-oxo-1H-acenaphthylen-5-yl)guanidine

C23H25N3O — CID 18752135

IUPAC2-(1-adamantyl)-1-(2-oxo-1H-acenaphthylen-5-yl)guanidine
SMILESN/C(=N\C12CC3CC(CC(C3)C1)C2)Nc1ccc2c3c(cccc13)CC2=O
InChIInChI=1S/C23H25N3O/c24-22(26-23-10-13-6-14(11-23)8-15(7-13)12-23)25-19-5-4-18-20(27)9-16-2-1-3-17(19)21(16)18/h1-5,13-15H,6-12H2,(H3,24,25,26)
InChIKeyZLMDHRAMYHTUDM-UHFFFAOYSA-N
MW359.47 g/mol
LogP4.27
Rot. Bonds2

About 2-(1-adamantyl)-1-(2-oxo-1H-acenaphthylen-5-yl)guanidine

2-(1-adamantyl)-1-(2-oxo-1H-acenaphthylen-5-yl)guanidine (PubChem CID 18752135) has the molecular formula C23H25N3O and a molecular weight of 359.47 g/mol. Its IUPAC name is 2-(1-adamantyl)-1-(2-oxo-1H-acenaphthylen-5-yl)guanidine.

Molecular Properties

Compound Name2-(1-adamantyl)-1-(2-oxo-1H-acenaphthylen-5-yl)guanidine
PubChem CID18752135
Molecular FormulaC23H25N3O
Molecular Weight359.47 g/mol
Exact Mass359.20
IUPAC Name2-(1-adamantyl)-1-(2-oxo-1H-acenaphthylen-5-yl)guanidine
SMILESN/C(=N\C12CC3CC(CC(C3)C1)C2)Nc1ccc2c3c(cccc13)CC2=O
InChIInChI=1S/C23H25N3O/c24-22(26-23-10-13-6-14(11-23)8-15(7-13)12-23)25-19-5-4-18-20(27)9-16-2-1-3-17(19)21(16)18/h1-5,13-15H,6-12H2,(H3,24,25,26)
InChIKeyZLMDHRAMYHTUDM-UHFFFAOYSA-N
XLogP4.27
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.27
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-(2-oxo-1H-acenaphthylen-5-yl)guanidine?
The IUPAC name of 2-(1-adamantyl)-1-(2-oxo-1H-acenaphthylen-5-yl)guanidine (CID 18752135) is 2-(1-adamantyl)-1-(2-oxo-1H-acenaphthylen-5-yl)guanidine.
What is the SMILES notation for 2-(1-adamantyl)-1-(2-oxo-1H-acenaphthylen-5-yl)guanidine?
The canonical SMILES for 2-(1-adamantyl)-1-(2-oxo-1H-acenaphthylen-5-yl)guanidine is N/C(=N\C12CC3CC(CC(C3)C1)C2)Nc1ccc2c3c(cccc13)CC2=O.
What is the InChIKey of 2-(1-adamantyl)-1-(2-oxo-1H-acenaphthylen-5-yl)guanidine?
The InChIKey is ZLMDHRAMYHTUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O/c24-22(26-23-10-13-6-14(11-23)8-15(7-13)12-23)25-19-5-4-18-20(27)9-16-2-1-3-17(19)21(16)18/h1-5,13-15H,6-12H2,(H3,24,25,26).
What are the key properties of 2-(1-adamantyl)-1-(2-oxo-1H-acenaphthylen-5-yl)guanidine?
2-(1-adamantyl)-1-(2-oxo-1H-acenaphthylen-5-yl)guanidine has a molecular weight of 359.47 g/mol, XLogP of 4.27, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1-(2-oxo-1H-acenaphthylen-5-yl)guanidine is sourced from PubChem (CID 18752135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).