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

C23H30N6 — CID 111852550

IUPAC1-ethyl-2-[(1-phenylcyclopentyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2)CCCC1)NCCc1nnc2ccccn12
InChIInChI=1S/C23H30N6/c1-2-24-22(25-16-13-21-28-27-20-12-6-9-17-29(20)21)26-18-23(14-7-8-15-23)19-10-4-3-5-11-19/h3-6,9-12,17H,2,7-8,13-16,18H2,1H3,(H2,24,25,26)
InChIKeyMKDLZTKMHCKRSE-UHFFFAOYSA-N
MW390.54 g/mol
LogP3.34
Rot. Bonds7

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

1-ethyl-2-[(1-phenylcyclopentyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine (PubChem CID 111852550) has the molecular formula C23H30N6 and a molecular weight of 390.54 g/mol. Its IUPAC name is 1-ethyl-2-[(1-phenylcyclopentyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(1-phenylcyclopentyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
PubChem CID111852550
Molecular FormulaC23H30N6
Molecular Weight390.54 g/mol
Exact Mass390.25
IUPAC Name1-ethyl-2-[(1-phenylcyclopentyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2)CCCC1)NCCc1nnc2ccccn12
InChIInChI=1S/C23H30N6/c1-2-24-22(25-16-13-21-28-27-20-12-6-9-17-29(20)21)26-18-23(14-7-8-15-23)19-10-4-3-5-11-19/h3-6,9-12,17H,2,7-8,13-16,18H2,1H3,(H2,24,25,26)
InChIKeyMKDLZTKMHCKRSE-UHFFFAOYSA-N
XLogP3.34
TPSA66.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.54
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-2-[(1-thiophen-2-ylcyclohexyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111637218
1-ethyl-3-[(1-phenylcyclopentyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016231
1-[[[ethylamino-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111570546
1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015771
1-ethyl-2-[(1-phenylcyclopentyl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111852795
1-ethyl-3-(2-hydroxyethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
CID 111998787
1,3-diethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 110914504
1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
CID 111344761
1-ethyl-2-hexyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111160612
1-ethyl-2-(4-methylpentyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111942395
2-benzyl-1-ethyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111758680
2-(2-cycloheptyloxyethyl)-1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111575642

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-phenylcyclopentyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[(1-phenylcyclopentyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine (CID 111852550) is 1-ethyl-2-[(1-phenylcyclopentyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(1-phenylcyclopentyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(1-phenylcyclopentyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine is CCN/C(=N\CC1(c2ccccc2)CCCC1)NCCc1nnc2ccccn12.
What is the InChIKey of 1-ethyl-2-[(1-phenylcyclopentyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
The InChIKey is MKDLZTKMHCKRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6/c1-2-24-22(25-16-13-21-28-27-20-12-6-9-17-29(20)21)26-18-23(14-7-8-15-23)19-10-4-3-5-11-19/h3-6,9-12,17H,2,7-8,13-16,18H2,1H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[(1-phenylcyclopentyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
1-ethyl-2-[(1-phenylcyclopentyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine has a molecular weight of 390.54 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-phenylcyclopentyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine is sourced from PubChem (CID 111852550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).