1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-prop-2-enylguanidine

C23H35N7O — CID 111514508

IUPAC1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\CC(c1ccc(OC)cc1)N1CCCC1)NCCn1cnnc1CC
InChIInChI=1S/C23H35N7O/c1-4-12-24-23(25-13-16-30-18-27-28-22(30)5-2)26-17-21(29-14-6-7-15-29)19-8-10-20(31-3)11-9-19/h4,8-11,18,21H,1,5-7,12-17H2,2-3H3,(H2,24,25,26)
InChIKeyXVZFRJVGJCTUGN-UHFFFAOYSA-N
MW425.58 g/mol
LogP2.41
Rot. Bonds11

About 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-prop-2-enylguanidine

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-prop-2-enylguanidine (PubChem CID 111514508) has the molecular formula C23H35N7O and a molecular weight of 425.58 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-prop-2-enylguanidine
PubChem CID111514508
Molecular FormulaC23H35N7O
Molecular Weight425.58 g/mol
Exact Mass425.29
IUPAC Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\CC(c1ccc(OC)cc1)N1CCCC1)NCCn1cnnc1CC
InChIInChI=1S/C23H35N7O/c1-4-12-24-23(25-13-16-30-18-27-28-22(30)5-2)26-17-21(29-14-6-7-15-29)19-8-10-20(31-3)11-9-19/h4,8-11,18,21H,1,5-7,12-17H2,2-3H3,(H2,24,25,26)
InChIKeyXVZFRJVGJCTUGN-UHFFFAOYSA-N
XLogP2.41
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981866
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111495217
1-ethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981876
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-morpholin-4-ylpropyl)-3-prop-2-enylguanidine;hydroiodide
CID 111510304
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylprop-2-enyl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 136923477
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111512249
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]guanidine
CID 111698617
1-ethyl-3-(2-hydroxyethyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111291653
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111292153
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 111514915
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboximidamide
CID 111492940
2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111699018

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-prop-2-enylguanidine?
The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-prop-2-enylguanidine (CID 111514508) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-prop-2-enylguanidine?
The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-prop-2-enylguanidine is C=CCN/C(=N\CC(c1ccc(OC)cc1)N1CCCC1)NCCn1cnnc1CC.
What is the InChIKey of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-prop-2-enylguanidine?
The InChIKey is XVZFRJVGJCTUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7O/c1-4-12-24-23(25-13-16-30-18-27-28-22(30)5-2)26-17-21(29-14-6-7-15-29)19-8-10-20(31-3)11-9-19/h4,8-11,18,21H,1,5-7,12-17H2,2-3H3,(H2,24,25,26).
What are the key properties of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-prop-2-enylguanidine?
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-prop-2-enylguanidine has a molecular weight of 425.58 g/mol, XLogP of 2.41, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 111514508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).