2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-indol-1-ylpropyl)guanidine

C25H31N7 — CID 111516399

IUPAC2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-indol-1-ylpropyl)guanidine
SMILESCCc1nncn1CCN/C(=N\Cc1ccccc1)NCCCn1ccc2ccccc21
InChIInChI=1S/C25H31N7/c1-2-24-30-29-20-32(24)18-15-27-25(28-19-21-9-4-3-5-10-21)26-14-8-16-31-17-13-22-11-6-7-12-23(22)31/h3-7,9-13,17,20H,2,8,14-16,18-19H2,1H3,(H2,26,27,28)
InChIKeyOCRDKUDPUDVCLD-UHFFFAOYSA-N
MW429.57 g/mol
LogP3.62
Rot. Bonds10

About 2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-indol-1-ylpropyl)guanidine

2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-indol-1-ylpropyl)guanidine (PubChem CID 111516399) has the molecular formula C25H31N7 and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-indol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-indol-1-ylpropyl)guanidine
PubChem CID111516399
Molecular FormulaC25H31N7
Molecular Weight429.57 g/mol
Exact Mass429.26
IUPAC Name2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-indol-1-ylpropyl)guanidine
SMILESCCc1nncn1CCN/C(=N\Cc1ccccc1)NCCCn1ccc2ccccc21
InChIInChI=1S/C25H31N7/c1-2-24-30-29-20-32(24)18-15-27-25(28-19-21-9-4-3-5-10-21)26-14-8-16-31-17-13-22-11-6-7-12-23(22)31/h3-7,9-13,17,20H,2,8,14-16,18-19H2,1H3,(H2,26,27,28)
InChIKeyOCRDKUDPUDVCLD-UHFFFAOYSA-N
XLogP3.62
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111492729
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111494697
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111511735
1-benzyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine
CID 111513418
2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-octan-2-ylguanidine
CID 111512568
2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111515237
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-indol-1-ylpropyl)-3-[1-(oxolan-2-yl)ethyl]guanidine
CID 111516419
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111512187
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111698606
1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine
CID 111513426
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111511592
2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111698923

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-indol-1-ylpropyl)guanidine?
The IUPAC name of 2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-indol-1-ylpropyl)guanidine (CID 111516399) is 2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-indol-1-ylpropyl)guanidine.
What is the SMILES notation for 2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-indol-1-ylpropyl)guanidine?
The canonical SMILES for 2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-indol-1-ylpropyl)guanidine is CCc1nncn1CCN/C(=N\Cc1ccccc1)NCCCn1ccc2ccccc21.
What is the InChIKey of 2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-indol-1-ylpropyl)guanidine?
The InChIKey is OCRDKUDPUDVCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7/c1-2-24-30-29-20-32(24)18-15-27-25(28-19-21-9-4-3-5-10-21)26-14-8-16-31-17-13-22-11-6-7-12-23(22)31/h3-7,9-13,17,20H,2,8,14-16,18-19H2,1H3,(H2,26,27,28).
What are the key properties of 2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-indol-1-ylpropyl)guanidine?
2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-indol-1-ylpropyl)guanidine has a molecular weight of 429.57 g/mol, XLogP of 3.62, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-indol-1-ylpropyl)guanidine is sourced from PubChem (CID 111516399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).