1-ethyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine

C23H31N7 — CID 111014139

IUPAC1-ethyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1nnc2ccccn12)NCC1CCN(CCc2ccccc2)C1
InChIInChI=1S/C23H31N7/c1-2-24-23(26-17-22-28-27-21-10-6-7-13-30(21)22)25-16-20-12-15-29(18-20)14-11-19-8-4-3-5-9-19/h3-10,13,20H,2,11-12,14-18H2,1H3,(H2,24,25,26)
InChIKeyYVNKWVGNTJWWRL-UHFFFAOYSA-N
MW405.55 g/mol
LogP2.35
Rot. Bonds8

About 1-ethyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine

1-ethyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (PubChem CID 111014139) has the molecular formula C23H31N7 and a molecular weight of 405.55 g/mol. Its IUPAC name is 1-ethyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
PubChem CID111014139
Molecular FormulaC23H31N7
Molecular Weight405.55 g/mol
Exact Mass405.26
IUPAC Name1-ethyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1nnc2ccccn12)NCC1CCN(CCc2ccccc2)C1
InChIInChI=1S/C23H31N7/c1-2-24-23(26-17-22-28-27-21-10-6-7-13-30(21)22)25-16-20-12-15-29(18-20)14-11-19-8-4-3-5-9-19/h3-10,13,20H,2,11-12,14-18H2,1H3,(H2,24,25,26)
InChIKeyYVNKWVGNTJWWRL-UHFFFAOYSA-N
XLogP2.35
TPSA69.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 52.35
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'}

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Related Compounds

2-methyl-1-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014136
1-ethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015420
2-benzyl-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110952451
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111893443
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111583496
1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014738
N-tert-butyl-2-[[ethylamino-[[1-(2-phenylethyl)pyrrolidin-3-yl]methylamino]methylidene]amino]acetamide
CID 111383822
4-[[[ethylamino-[[1-(2-phenylethyl)pyrrolidin-3-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874482
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015372
1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013752
1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111929374
1-ethyl-3-[3-(2-phenylethoxy)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111016392

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (CID 111014139) is 1-ethyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is CCN/C(=N\Cc1nnc2ccccn12)NCC1CCN(CCc2ccccc2)C1.
What is the InChIKey of 1-ethyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The InChIKey is YVNKWVGNTJWWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7/c1-2-24-23(26-17-22-28-27-21-10-6-7-13-30(21)22)25-16-20-12-15-29(18-20)14-11-19-8-4-3-5-9-19/h3-10,13,20H,2,11-12,14-18H2,1H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
1-ethyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine has a molecular weight of 405.55 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is sourced from PubChem (CID 111014139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).