1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

C18H34IN5O — CID 109390897

IUPAC1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnn1C)NC1CC(OCC)C1(CC)CC.I
InChIInChI=1S/C18H33N5O.HI/c1-6-18(7-2)15(12-16(18)24-9-4)22-17(19-8-3)20-13-14-10-11-21-23(14)5;/h10-11,15-16H,6-9,12-13H2,1-5H3,(H2,19,20,22);1H
InChIKeyJYNXIVHAIRYTOS-UHFFFAOYSA-N
MW463.41 g/mol
LogP3.08
Rot. Bonds8

About 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 109390897) has the molecular formula C18H34IN5O and a molecular weight of 463.41 g/mol. Its IUPAC name is 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID109390897
Molecular FormulaC18H34IN5O
Molecular Weight463.41 g/mol
Exact Mass463.18
IUPAC Name1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnn1C)NC1CC(OCC)C1(CC)CC.I
InChIInChI=1S/C18H33N5O.HI/c1-6-18(7-2)15(12-16(18)24-9-4)22-17(19-8-3)20-13-14-10-11-21-23(14)5;/h10-11,15-16H,6-9,12-13H2,1-5H3,(H2,19,20,22);1H
InChIKeyJYNXIVHAIRYTOS-UHFFFAOYSA-N
XLogP3.08
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.41
LogP ≤ 53.08
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

4-[[[[(3-ethoxy-2,2-diethylcyclobutyl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 109390559
1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 109390649
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-phenylcyclopropyl)guanidine;hydroiodide
CID 111954848
1-ethyl-3-(4-methylcyclohexyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111256079
2-[[[(3-ethoxy-2,2-diethylcyclobutyl)amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 109390574
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 75469723
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)guanidine;hydroiodide
CID 109390349
1-ethyl-2,3-bis[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953417
3-[[[(3-ethoxy-2,2-diethylcyclobutyl)amino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 109390645
1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955626
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 109390705
methyl 3-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111954330

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (CID 109390897) is 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccnn1C)NC1CC(OCC)C1(CC)CC.I.
What is the InChIKey of 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is JYNXIVHAIRYTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O.HI/c1-6-18(7-2)15(12-16(18)24-9-4)22-17(19-8-3)20-13-14-10-11-21-23(14)5;/h10-11,15-16H,6-9,12-13H2,1-5H3,(H2,19,20,22);1H.
What are the key properties of 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 463.41 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109390897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).