1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine

C25H33N7O — CID 111322378

IUPAC1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1cccc(Cn2cncn2)c1)NCC(c1ccccc1OC)N1CCCC1
InChIInChI=1S/C25H33N7O/c1-26-25(28-15-20-8-7-9-21(14-20)17-32-19-27-18-30-32)29-16-23(31-12-5-6-13-31)22-10-3-4-11-24(22)33-2/h3-4,7-11,14,18-19,23H,5-6,12-13,15-17H2,1-2H3,(H2,26,28,29)
InChIKeyGLNXBMZARSXHMZ-UHFFFAOYSA-N
MW447.59 g/mol
LogP2.84
Rot. Bonds9

About 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine

1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111322378) has the molecular formula C25H33N7O and a molecular weight of 447.59 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111322378
Molecular FormulaC25H33N7O
Molecular Weight447.59 g/mol
Exact Mass447.27
IUPAC Name1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1cccc(Cn2cncn2)c1)NCC(c1ccccc1OC)N1CCCC1
InChIInChI=1S/C25H33N7O/c1-26-25(28-15-20-8-7-9-21(14-20)17-32-19-27-18-30-32)29-16-23(31-12-5-6-13-31)22-10-3-4-11-24(22)33-2/h3-4,7-11,14,18-19,23H,5-6,12-13,15-17H2,1-2H3,(H2,26,28,29)
InChIKeyGLNXBMZARSXHMZ-UHFFFAOYSA-N
XLogP2.84
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.59
LogP ≤ 52.84
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'}

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Related Compounds

1-(2,2-diphenylethyl)-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111356798
1-[(4-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111183305
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111322863
1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111322690
1-[(2-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111216472
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111564819
1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111322752
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111291607
1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111322343
1-(cyclopropylmethyl)-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111869729
1-[2-(3-methoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111322367
1-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939738

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111322378) is 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine is C/N=C(\NCc1cccc(Cn2cncn2)c1)NCC(c1ccccc1OC)N1CCCC1.
What is the InChIKey of 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is GLNXBMZARSXHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O/c1-26-25(28-15-20-8-7-9-21(14-20)17-32-19-27-18-30-32)29-16-23(31-12-5-6-13-31)22-10-3-4-11-24(22)33-2/h3-4,7-11,14,18-19,23H,5-6,12-13,15-17H2,1-2H3,(H2,26,28,29).
What are the key properties of 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine?
1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 447.59 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111322378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).