1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine

C18H27N7 — CID 111923601

IUPAC1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1nncn1C)NC1CCN(c2ccc(C)cc2)C1
InChIInChI=1S/C18H27N7/c1-4-19-18(20-11-17-23-21-13-24(17)3)22-15-9-10-25(12-15)16-7-5-14(2)6-8-16/h5-8,13,15H,4,9-12H2,1-3H3,(H2,19,20,22)
InChIKeyJNWUAKXPJUXKKT-UHFFFAOYSA-N
MW341.46 g/mol
LogP1.46
Rot. Bonds5

About 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine

1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111923601) has the molecular formula C18H27N7 and a molecular weight of 341.46 g/mol. Its IUPAC name is 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111923601
Molecular FormulaC18H27N7
Molecular Weight341.46 g/mol
Exact Mass341.23
IUPAC Name1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1nncn1C)NC1CCN(c2ccc(C)cc2)C1
InChIInChI=1S/C18H27N7/c1-4-19-18(20-11-17-23-21-13-24(17)3)22-15-9-10-25(12-15)16-7-5-14(2)6-8-16/h5-8,13,15H,4,9-12H2,1-3H3,(H2,19,20,22)
InChIKeyJNWUAKXPJUXKKT-UHFFFAOYSA-N
XLogP1.46
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111924120
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111920529
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111923754
2-(cyclopropylmethyl)-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111923625
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(2-methylsulfonylethyl)guanidine
CID 111923909
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111996957
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111924060
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111924048
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111923880
4-[[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]-N-methylbenzamide
CID 111924021
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111923421
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111924188

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111923601) is 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1nncn1C)NC1CCN(c2ccc(C)cc2)C1.
What is the InChIKey of 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is JNWUAKXPJUXKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7/c1-4-19-18(20-11-17-23-21-13-24(17)3)22-15-9-10-25(12-15)16-7-5-14(2)6-8-16/h5-8,13,15H,4,9-12H2,1-3H3,(H2,19,20,22).
What are the key properties of 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 341.46 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111923601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).