1-(3,3-diphenylpropyl)-3-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine

C24H32N6 — CID 111513002

IUPAC1-(3,3-diphenylpropyl)-3-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
SMILESCCN/C(=N\CCCCn1cnnc1)NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H32N6/c1-2-25-24(26-16-9-10-18-30-19-28-29-20-30)27-17-15-23(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-8,11-14,19-20,23H,2,9-10,15-18H2,1H3,(H2,25,26,27)
InChIKeyOMMWFBLMPSWGKR-UHFFFAOYSA-N
MW404.56 g/mol
LogP3.84
Rot. Bonds11

About 1-(3,3-diphenylpropyl)-3-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine

1-(3,3-diphenylpropyl)-3-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine (PubChem CID 111513002) has the molecular formula C24H32N6 and a molecular weight of 404.56 g/mol. Its IUPAC name is 1-(3,3-diphenylpropyl)-3-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine.

Molecular Properties

Compound Name1-(3,3-diphenylpropyl)-3-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
PubChem CID111513002
Molecular FormulaC24H32N6
Molecular Weight404.56 g/mol
Exact Mass404.27
IUPAC Name1-(3,3-diphenylpropyl)-3-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
SMILESCCN/C(=N\CCCCn1cnnc1)NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H32N6/c1-2-25-24(26-16-9-10-18-30-19-28-29-20-30)27-17-15-23(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-8,11-14,19-20,23H,2,9-10,15-18H2,1H3,(H2,25,26,27)
InChIKeyOMMWFBLMPSWGKR-UHFFFAOYSA-N
XLogP3.84
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-(2,2-diphenylethyl)-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111516873
1-ethyl-3-(2-phenylethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111510581
2-benzyl-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111492792
1-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111985353
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111513351
1-(3,3-diphenylpropyl)-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine
CID 111233665
2-(3,3-diphenylpropyl)-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine
CID 111233809
1-ethyl-3-propan-2-yl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111510340
1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111530926
1-(3,3-diphenylpropyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111233679
2-[4-(diethylamino)butyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine
CID 111665790
1-ethyl-3-(1-naphthalen-1-ylethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111516249

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diphenylpropyl)-3-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
The IUPAC name of 1-(3,3-diphenylpropyl)-3-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine (CID 111513002) is 1-(3,3-diphenylpropyl)-3-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine.
What is the SMILES notation for 1-(3,3-diphenylpropyl)-3-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
The canonical SMILES for 1-(3,3-diphenylpropyl)-3-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine is CCN/C(=N\CCCCn1cnnc1)NCCC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(3,3-diphenylpropyl)-3-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
The InChIKey is OMMWFBLMPSWGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6/c1-2-25-24(26-16-9-10-18-30-19-28-29-20-30)27-17-15-23(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-8,11-14,19-20,23H,2,9-10,15-18H2,1H3,(H2,25,26,27).
What are the key properties of 1-(3,3-diphenylpropyl)-3-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
1-(3,3-diphenylpropyl)-3-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine has a molecular weight of 404.56 g/mol, XLogP of 3.84, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diphenylpropyl)-3-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine is sourced from PubChem (CID 111513002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).