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

C19H29N7 — CID 111701539

IUPAC1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
SMILESCCc1nncn1CCN/C(=N\C)NCC1CCN(c2ccccc2)C1
InChIInChI=1S/C19H29N7/c1-3-18-24-23-15-26(18)12-10-21-19(20-2)22-13-16-9-11-25(14-16)17-7-5-4-6-8-17/h4-8,15-16H,3,9-14H2,1-2H3,(H2,20,21,22)
InChIKeySZFWEGVQZKYIBZ-UHFFFAOYSA-N
MW355.49 g/mol
LogP1.53
Rot. Bonds7

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

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine (PubChem CID 111701539) has the molecular formula C19H29N7 and a molecular weight of 355.49 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
PubChem CID111701539
Molecular FormulaC19H29N7
Molecular Weight355.49 g/mol
Exact Mass355.25
IUPAC Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
SMILESCCc1nncn1CCN/C(=N\C)NCC1CCN(c2ccccc2)C1
InChIInChI=1S/C19H29N7/c1-3-18-24-23-15-26(18)12-10-21-19(20-2)22-13-16-9-11-25(14-16)17-7-5-4-6-8-17/h4-8,15-16H,3,9-14H2,1-2H3,(H2,20,21,22)
InChIKeySZFWEGVQZKYIBZ-UHFFFAOYSA-N
XLogP1.53
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-(3-methylbutyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110978614
2-methyl-1-(2-phenylethyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111134168
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109462607
1-benzyl-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 110954016
2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111698745
tert-butyl 3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111700493
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(2-methylcyclohexyl)methyl]guanidine
CID 111698727
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111700236
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine;hydroiodide
CID 111699382
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111512187
1-(2-cyclohexylethyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111700326
1-(3-indol-1-ylpropyl)-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111341963

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?
The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine (CID 111701539) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine is CCc1nncn1CCN/C(=N\C)NCC1CCN(c2ccccc2)C1.
What is the InChIKey of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?
The InChIKey is SZFWEGVQZKYIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7/c1-3-18-24-23-15-26(18)12-10-21-19(20-2)22-13-16-9-11-25(14-16)17-7-5-4-6-8-17/h4-8,15-16H,3,9-14H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine has a molecular weight of 355.49 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111701539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).