1-ethyl-3-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

C20H31IN6O — CID 111705394

IUPAC1-ethyl-3-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncnn1C)NCC1(c2ccccc2OC)CCCC1.I
InChIInChI=1S/C20H30N6O.HI/c1-4-21-19(22-13-18-24-15-25-26(18)2)23-14-20(11-7-8-12-20)16-9-5-6-10-17(16)27-3;/h5-6,9-10,15H,4,7-8,11-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyRKNFFAXAPQOEPK-UHFFFAOYSA-N
MW498.41 g/mol
LogP3.01
Rot. Bonds7

About 1-ethyl-3-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111705394) has the molecular formula C20H31IN6O and a molecular weight of 498.41 g/mol. Its IUPAC name is 1-ethyl-3-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111705394
Molecular FormulaC20H31IN6O
Molecular Weight498.41 g/mol
Exact Mass498.16
IUPAC Name1-ethyl-3-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncnn1C)NCC1(c2ccccc2OC)CCCC1.I
InChIInChI=1S/C20H30N6O.HI/c1-4-21-19(22-13-18-24-15-25-26(18)2)23-14-20(11-7-8-12-20)16-9-5-6-10-17(16)27-3;/h5-6,9-10,15H,4,7-8,11-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyRKNFFAXAPQOEPK-UHFFFAOYSA-N
XLogP3.01
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 53.01
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706337
1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707897
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707532
1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111184147
1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707915
1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552926
1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111251022
1-ethyl-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706734
1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111989554
1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-naphthalen-1-yloxyethyl)guanidine;hydroiodide
CID 111707164
1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952672
1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905894

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111705394) is 1-ethyl-3-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ncnn1C)NCC1(c2ccccc2OC)CCCC1.I.
What is the InChIKey of 1-ethyl-3-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is RKNFFAXAPQOEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O.HI/c1-4-21-19(22-13-18-24-15-25-26(18)2)23-14-20(11-7-8-12-20)16-9-5-6-10-17(16)27-3;/h5-6,9-10,15H,4,7-8,11-14H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 498.41 g/mol, XLogP of 3.01, 7 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-methoxyphenyl)cyclopentyl]methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111705394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).