2-(1-adamantyl)-1,3-diphenylguanidine

C23H27N3 — CID 58030681

IUPAC2-(1-adamantyl)-1,3-diphenylguanidine
SMILESc1ccc(NC(=NC23CC4CC(CC(C4)C2)C3)Nc2ccccc2)cc1
InChIInChI=1S/C23H27N3/c1-3-7-20(8-4-1)24-22(25-21-9-5-2-6-10-21)26-23-14-17-11-18(15-23)13-19(12-17)16-23/h1-10,17-19H,11-16H2,(H2,24,25,26)
InChIKeyWUEBBSQADCGQFU-UHFFFAOYSA-N
MW345.49 g/mol
LogP5.54
Rot. Bonds3

About 2-(1-adamantyl)-1,3-diphenylguanidine

2-(1-adamantyl)-1,3-diphenylguanidine (PubChem CID 58030681) has the molecular formula C23H27N3 and a molecular weight of 345.49 g/mol. Its IUPAC name is 2-(1-adamantyl)-1,3-diphenylguanidine.

Molecular Properties

Compound Name2-(1-adamantyl)-1,3-diphenylguanidine
PubChem CID58030681
Molecular FormulaC23H27N3
Molecular Weight345.49 g/mol
Exact Mass345.22
IUPAC Name2-(1-adamantyl)-1,3-diphenylguanidine
SMILESc1ccc(NC(=NC23CC4CC(CC(C4)C2)C3)Nc2ccccc2)cc1
InChIInChI=1S/C23H27N3/c1-3-7-20(8-4-1)24-22(25-21-9-5-2-6-10-21)26-23-14-17-11-18(15-23)13-19(12-17)16-23/h1-10,17-19H,11-16H2,(H2,24,25,26)
InChIKeyWUEBBSQADCGQFU-UHFFFAOYSA-N
XLogP5.54
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.49
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-diphenylguanidine?
The IUPAC name of 2-(1-adamantyl)-1,3-diphenylguanidine (CID 58030681) is 2-(1-adamantyl)-1,3-diphenylguanidine.
What is the SMILES notation for 2-(1-adamantyl)-1,3-diphenylguanidine?
The canonical SMILES for 2-(1-adamantyl)-1,3-diphenylguanidine is c1ccc(NC(=NC23CC4CC(CC(C4)C2)C3)Nc2ccccc2)cc1.
What is the InChIKey of 2-(1-adamantyl)-1,3-diphenylguanidine?
The InChIKey is WUEBBSQADCGQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3/c1-3-7-20(8-4-1)24-22(25-21-9-5-2-6-10-21)26-23-14-17-11-18(15-23)13-19(12-17)16-23/h1-10,17-19H,11-16H2,(H2,24,25,26).
What are the key properties of 2-(1-adamantyl)-1,3-diphenylguanidine?
2-(1-adamantyl)-1,3-diphenylguanidine has a molecular weight of 345.49 g/mol, XLogP of 5.54, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1,3-diphenylguanidine is sourced from PubChem (CID 58030681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).