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

C20H31N7O — CID 111699395

IUPAC2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(OC2CCCC2)c1)NCCn1cnnc1CC
InChIInChI=1S/C20H31N7O/c1-3-18-26-25-15-27(18)12-11-23-20(21-4-2)24-14-16-9-10-22-19(13-16)28-17-7-5-6-8-17/h9-10,13,15,17H,3-8,11-12,14H2,1-2H3,(H2,21,23,24)
InChIKeyZZJWTABOQDWFGM-UHFFFAOYSA-N
MW385.52 g/mol
LogP2.31
Rot. Bonds9

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

2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine (PubChem CID 111699395) has the molecular formula C20H31N7O and a molecular weight of 385.52 g/mol. Its IUPAC name is 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
PubChem CID111699395
Molecular FormulaC20H31N7O
Molecular Weight385.52 g/mol
Exact Mass385.26
IUPAC Name2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(OC2CCCC2)c1)NCCn1cnnc1CC
InChIInChI=1S/C20H31N7O/c1-3-18-26-25-15-27(18)12-11-23-20(21-4-2)24-14-16-9-10-22-19(13-16)28-17-7-5-6-8-17/h9-10,13,15,17H,3-8,11-12,14H2,1-2H3,(H2,21,23,24)
InChIKeyZZJWTABOQDWFGM-UHFFFAOYSA-N
XLogP2.31
TPSA89.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.52
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(2-cyclohexyloxy-4-pyridinyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896449
2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345484
2-[(2-cyclohexyloxy-4-pyridinyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111896448
2-[2-(4-cyclopentyloxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111701356
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111701092
1-cyclopentyl-2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-ethylguanidine;hydroiodide
CID 110989668
2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-prop-2-enylguanidine
CID 110979675
tert-butyl N-[2-[[N'-[(2-cyclopentyloxy-4-pyridinyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885192
2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111406180
1,3-diethyl-2-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine
CID 111179278
2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348417
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111511735

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
The IUPAC name of 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine (CID 111699395) is 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
The canonical SMILES for 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine is CCN/C(=N\Cc1ccnc(OC2CCCC2)c1)NCCn1cnnc1CC.
What is the InChIKey of 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
The InChIKey is ZZJWTABOQDWFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O/c1-3-18-26-25-15-27(18)12-11-23-20(21-4-2)24-14-16-9-10-22-19(13-16)28-17-7-5-6-8-17/h9-10,13,15,17H,3-8,11-12,14H2,1-2H3,(H2,21,23,24).
What are the key properties of 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine has a molecular weight of 385.52 g/mol, XLogP of 2.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111699395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).