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

C22H29N7 — CID 111583496

IUPAC1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1nnc2ccccn12)NCC1CCCN1Cc1ccccc1
InChIInChI=1S/C22H29N7/c1-2-23-22(25-16-21-27-26-20-12-6-7-14-29(20)21)24-15-19-11-8-13-28(19)17-18-9-4-3-5-10-18/h3-7,9-10,12,14,19H,2,8,11,13,15-17H2,1H3,(H2,23,24,25)
InChIKeyQEEFEQMRUKUBKI-UHFFFAOYSA-N
MW391.52 g/mol
LogP2.45
Rot. Bonds7

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

1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (PubChem CID 111583496) has the molecular formula C22H29N7 and a molecular weight of 391.52 g/mol. Its IUPAC name is 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
PubChem CID111583496
Molecular FormulaC22H29N7
Molecular Weight391.52 g/mol
Exact Mass391.25
IUPAC Name1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1nnc2ccccn12)NCC1CCCN1Cc1ccccc1
InChIInChI=1S/C22H29N7/c1-2-23-22(25-16-21-27-26-20-12-6-7-14-29(20)21)24-15-19-11-8-13-28(19)17-18-9-4-3-5-10-18/h3-7,9-10,12,14,19H,2,8,11,13,15-17H2,1H3,(H2,23,24,25)
InChIKeyQEEFEQMRUKUBKI-UHFFFAOYSA-N
XLogP2.45
TPSA69.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 52.45
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

1-[(1-benzylpyrrolidin-2-yl)methyl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine
CID 111582894
1-[(1-benzylpiperidin-2-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109430959
1-ethyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014139
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-[(1-benzylpiperidin-2-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109430958
2-benzyl-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 110953737
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111583731
2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide
CID 111582964
2-benzyl-1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111583777
1-ethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015420
1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111956405
1-ethyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015109

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The IUPAC name of 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (CID 111583496) is 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.
What is the SMILES notation for 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The canonical SMILES for 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is CCN/C(=N\Cc1nnc2ccccn12)NCC1CCCN1Cc1ccccc1.
What is the InChIKey of 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The InChIKey is QEEFEQMRUKUBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7/c1-2-23-22(25-16-21-27-26-20-12-6-7-14-29(20)21)24-15-19-11-8-13-28(19)17-18-9-4-3-5-10-18/h3-7,9-10,12,14,19H,2,8,11,13,15-17H2,1H3,(H2,23,24,25).
What are the key properties of 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine has a molecular weight of 391.52 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is sourced from PubChem (CID 111583496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).