1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine

C21H35N7 — CID 111691570

About 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine

1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111691570) has the molecular formula C21H35N7 and a molecular weight of 385.56 g/mol. Its IUPAC name is 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
• PubChem CID: 111691570
• Molecular Formula: C21H35N7
• Molecular Weight: 385.56 g/mol
• Exact Mass: 385.30
• IUPAC Name: 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
• SMILES: CCN/C(=N\Cc1nncn1-c1ccccc1)NCCCN(C(C)C)C(C)C
• InChI: InChI=1S/C21H35N7/c1-6-22-21(23-13-10-14-27(17(2)3)18(4)5)24-15-20-26-25-16-28(20)19-11-8-7-9-12-19/h7-9,11-12,16-18H,6,10,13-15H2,1-5H3,(H2,22,23,24)
• InChIKey: FXZWLGHTBQWMFP-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 70.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.56
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?

The IUPAC name of 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111691570) is 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine.

What is the SMILES notation for 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?

The canonical SMILES for 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1nncn1-c1ccccc1)NCCCN(C(C)C)C(C)C.

What is the InChIKey of 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?

The InChIKey is FXZWLGHTBQWMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N7/c1-6-22-21(23-13-10-14-27(17(2)3)18(4)5)24-15-20-26-25-16-28(20)19-11-8-7-9-12-19/h7-9,11-12,16-18H,6,10,13-15H2,1-5H3,(H2,22,23,24).

What are the key properties of 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?

1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 385.56 g/mol, XLogP of 2.83, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111691570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).