1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine

C23H31N7O — CID 111765801

IUPAC1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
SMILESCCN/C(=N\CC(c1ccccc1)N1CCCC1)NCCc1nc(-c2ccco2)n[nH]1
InChIInChI=1S/C23H31N7O/c1-2-24-23(25-13-12-21-27-22(29-28-21)20-11-8-16-31-20)26-17-19(30-14-6-7-15-30)18-9-4-3-5-10-18/h3-5,8-11,16,19H,2,6-7,12-15,17H2,1H3,(H2,24,25,26)(H,27,28,29)
InChIKeyPIEFTMFQDFLZJK-UHFFFAOYSA-N
MW421.55 g/mol
LogP3.00
Rot. Bonds9

About 1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine

1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine (PubChem CID 111765801) has the molecular formula C23H31N7O and a molecular weight of 421.55 g/mol. Its IUPAC name is 1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
PubChem CID111765801
Molecular FormulaC23H31N7O
Molecular Weight421.55 g/mol
Exact Mass421.26
IUPAC Name1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
SMILESCCN/C(=N\CC(c1ccccc1)N1CCCC1)NCCc1nc(-c2ccco2)n[nH]1
InChIInChI=1S/C23H31N7O/c1-2-24-23(25-13-12-21-27-22(29-28-21)20-11-8-16-31-20)26-17-19(30-14-6-7-15-30)18-9-4-3-5-10-18/h3-5,8-11,16,19H,2,6-7,12-15,17H2,1H3,(H2,24,25,26)(H,27,28,29)
InChIKeyPIEFTMFQDFLZJK-UHFFFAOYSA-N
XLogP3.00
TPSA94.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(2-phenylpropyl)guanidine
CID 111766183
1-ethyl-2-(furan-2-ylmethyl)-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]guanidine
CID 111758412
1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111980872
1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111838242
1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(2-methoxyethyl)guanidine
CID 111758482
1,3-diethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 110924778
1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111979911
1-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111325998
1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111762031
1-(2,2-diphenylethyl)-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methylguanidine;hydroiodide
CID 111766722
1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]guanidine
CID 111765275
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]guanidine
CID 111762939

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine (CID 111765801) is 1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine is CCN/C(=N\CC(c1ccccc1)N1CCCC1)NCCc1nc(-c2ccco2)n[nH]1.
What is the InChIKey of 1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
The InChIKey is PIEFTMFQDFLZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O/c1-2-24-23(25-13-12-21-27-22(29-28-21)20-11-8-16-31-20)26-17-19(30-14-6-7-15-30)18-9-4-3-5-10-18/h3-5,8-11,16,19H,2,6-7,12-15,17H2,1H3,(H2,24,25,26)(H,27,28,29).
What are the key properties of 1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine has a molecular weight of 421.55 g/mol, XLogP of 3.00, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine is sourced from PubChem (CID 111765801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).