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

C22H29N7 — CID 111016081

IUPAC1-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCCC2)cc1)NCc1nnc2ccccn12
InChIInChI=1S/C22H29N7/c1-2-23-22(25-16-21-27-26-20-7-3-4-14-29(20)21)24-15-18-8-10-19(11-9-18)17-28-12-5-6-13-28/h3-4,7-11,14H,2,5-6,12-13,15-17H2,1H3,(H2,23,24,25)
InChIKeyCBRRCSNPZBNVGH-UHFFFAOYSA-N
MW391.52 g/mol
LogP2.58
Rot. Bonds7

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

1-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (PubChem CID 111016081) has the molecular formula C22H29N7 and a molecular weight of 391.52 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
PubChem CID111016081
Molecular FormulaC22H29N7
Molecular Weight391.52 g/mol
Exact Mass391.25
IUPAC Name1-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCCC2)cc1)NCc1nnc2ccccn12
InChIInChI=1S/C22H29N7/c1-2-23-22(25-16-21-27-26-20-7-3-4-14-29(20)21)24-15-18-8-10-19(11-9-18)17-28-12-5-6-13-28/h3-4,7-11,14H,2,5-6,12-13,15-17H2,1H3,(H2,23,24,25)
InChIKeyCBRRCSNPZBNVGH-UHFFFAOYSA-N
XLogP2.58
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 ≤ 52.58
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-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)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

1-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013902
1-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013289
2-benzyl-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 110954265
1-ethyl-2-[(4-fluorophenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014953
1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016519
1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111013610
1-ethyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111789007
methyl 4-[[[ethylamino-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)methylidene]amino]methyl]benzoate
CID 111014569
1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015751
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015372
N-[4-[[[ethylamino-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111015929
1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013751

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (CID 111016081) is 1-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is CCN/C(=N\Cc1ccc(CN2CCCC2)cc1)NCc1nnc2ccccn12.
What is the InChIKey of 1-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The InChIKey is CBRRCSNPZBNVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7/c1-2-23-22(25-16-21-27-26-20-7-3-4-14-29(20)21)24-15-18-8-10-19(11-9-18)17-28-12-5-6-13-28/h3-4,7-11,14H,2,5-6,12-13,15-17H2,1H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
1-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine has a molecular weight of 391.52 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is sourced from PubChem (CID 111016081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).