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

C23H25N3O — CID 18751627

IUPAC2-(2-adamantyl)-1-(1-oxo-2H-acenaphthylen-5-yl)guanidine
SMILESN/C(=N\C1C2CC3CC(C2)CC1C3)Nc1ccc2c3c(cccc13)C(=O)C2
InChIInChI=1S/C23H25N3O/c24-23(26-22-15-7-12-6-13(9-15)10-16(22)8-12)25-19-5-4-14-11-20(27)18-3-1-2-17(19)21(14)18/h1-5,12-13,15-16,22H,6-11H2,(H3,24,25,26)
InChIKeyJJGMGVJYZMJFNB-UHFFFAOYSA-N
MW359.47 g/mol
LogP4.13
Rot. Bonds2

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

2-(2-adamantyl)-1-(1-oxo-2H-acenaphthylen-5-yl)guanidine (PubChem CID 18751627) has the molecular formula C23H25N3O and a molecular weight of 359.47 g/mol. Its IUPAC name is 2-(2-adamantyl)-1-(1-oxo-2H-acenaphthylen-5-yl)guanidine.

Molecular Properties

Compound Name2-(2-adamantyl)-1-(1-oxo-2H-acenaphthylen-5-yl)guanidine
PubChem CID18751627
Molecular FormulaC23H25N3O
Molecular Weight359.47 g/mol
Exact Mass359.20
IUPAC Name2-(2-adamantyl)-1-(1-oxo-2H-acenaphthylen-5-yl)guanidine
SMILESN/C(=N\C1C2CC3CC(C2)CC1C3)Nc1ccc2c3c(cccc13)C(=O)C2
InChIInChI=1S/C23H25N3O/c24-23(26-22-15-7-12-6-13(9-15)10-16(22)8-12)25-19-5-4-14-11-20(27)18-3-1-2-17(19)21(14)18/h1-5,12-13,15-16,22H,6-11H2,(H3,24,25,26)
InChIKeyJJGMGVJYZMJFNB-UHFFFAOYSA-N
XLogP4.13
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 ≤ 54.13
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-(2-adamantyl)-1-(1-oxo-2H-acenaphthylen-5-yl)guanidine?
The IUPAC name of 2-(2-adamantyl)-1-(1-oxo-2H-acenaphthylen-5-yl)guanidine (CID 18751627) is 2-(2-adamantyl)-1-(1-oxo-2H-acenaphthylen-5-yl)guanidine.
What is the SMILES notation for 2-(2-adamantyl)-1-(1-oxo-2H-acenaphthylen-5-yl)guanidine?
The canonical SMILES for 2-(2-adamantyl)-1-(1-oxo-2H-acenaphthylen-5-yl)guanidine is N/C(=N\C1C2CC3CC(C2)CC1C3)Nc1ccc2c3c(cccc13)C(=O)C2.
What is the InChIKey of 2-(2-adamantyl)-1-(1-oxo-2H-acenaphthylen-5-yl)guanidine?
The InChIKey is JJGMGVJYZMJFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O/c24-23(26-22-15-7-12-6-13(9-15)10-16(22)8-12)25-19-5-4-14-11-20(27)18-3-1-2-17(19)21(14)18/h1-5,12-13,15-16,22H,6-11H2,(H3,24,25,26).
What are the key properties of 2-(2-adamantyl)-1-(1-oxo-2H-acenaphthylen-5-yl)guanidine?
2-(2-adamantyl)-1-(1-oxo-2H-acenaphthylen-5-yl)guanidine has a molecular weight of 359.47 g/mol, XLogP of 4.13, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyl)-1-(1-oxo-2H-acenaphthylen-5-yl)guanidine is sourced from PubChem (CID 18751627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).