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

C20H31IN6 — CID 111852857

IUPAC1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nncn1CC)NCC1(c2ccccc2)CCCC1.I
InChIInChI=1S/C20H30N6.HI/c1-3-21-19(22-14-18-25-24-16-26(18)4-2)23-15-20(12-8-9-13-20)17-10-6-5-7-11-17;/h5-7,10-11,16H,3-4,8-9,12-15H2,1-2H3,(H2,21,22,23);1H
InChIKeyUTOQGBFTWHBBSP-UHFFFAOYSA-N
MW482.41 g/mol
LogP3.48
Rot. Bonds7

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

1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide (PubChem CID 111852857) has the molecular formula C20H31IN6 and a molecular weight of 482.41 g/mol. Its IUPAC name is 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
PubChem CID111852857
Molecular FormulaC20H31IN6
Molecular Weight482.41 g/mol
Exact Mass482.17
IUPAC Name1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nncn1CC)NCC1(c2ccccc2)CCCC1.I
InChIInChI=1S/C20H30N6.HI/c1-3-21-19(22-14-18-25-24-16-26(18)4-2)23-15-20(12-8-9-13-20)17-10-6-5-7-11-17;/h5-7,10-11,16H,3-4,8-9,12-15H2,1-2H3,(H2,21,22,23);1H
InChIKeyUTOQGBFTWHBBSP-UHFFFAOYSA-N
XLogP3.48
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 53.48
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[[1-(3-bromophenyl)cyclohexyl]methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111522127
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111572621
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111852643
1-ethyl-3-[(1-phenylcyclopentyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016231
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855909
1-ethyl-3-[(1-phenylcyclopentyl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111852465
1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111637111
4-[[[ethylamino-[(1-phenylcyclopentyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111852467
1-cyclopropyl-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 110988906
1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111852675
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-phenoxyethyl)guanidine
CID 111005975
2-benzyl-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 75369574

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide (CID 111852857) is 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1nncn1CC)NCC1(c2ccccc2)CCCC1.I.
What is the InChIKey of 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide?
The InChIKey is UTOQGBFTWHBBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6.HI/c1-3-21-19(22-14-18-25-24-16-26(18)4-2)23-15-20(12-8-9-13-20)17-10-6-5-7-11-17;/h5-7,10-11,16H,3-4,8-9,12-15H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide?
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide has a molecular weight of 482.41 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111852857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).