1-ethyl-3-hexyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide

C20H34IN3O — CID 111620919

IUPAC1-ethyl-3-hexyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
SMILESCCCCCCN/C(=N/CC1CCOC1c1ccccc1)NCC.I
InChIInChI=1S/C20H33N3O.HI/c1-3-5-6-10-14-22-20(21-4-2)23-16-18-13-15-24-19(18)17-11-8-7-9-12-17;/h7-9,11-12,18-19H,3-6,10,13-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyCYSUPHSADYHRCE-UHFFFAOYSA-N
MW459.42 g/mol
LogP4.52
Rot. Bonds9

About 1-ethyl-3-hexyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide

1-ethyl-3-hexyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111620919) has the molecular formula C20H34IN3O and a molecular weight of 459.42 g/mol. Its IUPAC name is 1-ethyl-3-hexyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-hexyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
PubChem CID111620919
Molecular FormulaC20H34IN3O
Molecular Weight459.42 g/mol
Exact Mass459.17
IUPAC Name1-ethyl-3-hexyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
SMILESCCCCCCN/C(=N/CC1CCOC1c1ccccc1)NCC.I
InChIInChI=1S/C20H33N3O.HI/c1-3-5-6-10-14-22-20(21-4-2)23-16-18-13-15-24-19(18)17-11-8-7-9-12-17;/h7-9,11-12,18-19H,3-6,10,13-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyCYSUPHSADYHRCE-UHFFFAOYSA-N
XLogP4.52
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-hexyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620920
1-butyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111149793
1-ethyl-2-[(2-phenyloxolan-3-yl)methyl]-3-(3-propan-2-yloxypropyl)guanidine
CID 111620814
1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620902
1-ethyl-3-(oxolan-2-ylmethyl)-2-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 86770911
1-cyclopentyl-3-ethyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111791024
1-ethyl-3-(2-methylcyclopropyl)-2-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 86770908
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(2-phenyloxan-3-yl)methyl]guanidine
CID 111401001
N-[2-[[N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927786
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620802
1-cyclopentyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 110992684
2-methyl-1-pentyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111128238

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-hexyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-hexyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide (CID 111620919) is 1-ethyl-3-hexyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-hexyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-hexyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide is CCCCCCN/C(=N/CC1CCOC1c1ccccc1)NCC.I.
What is the InChIKey of 1-ethyl-3-hexyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is CYSUPHSADYHRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O.HI/c1-3-5-6-10-14-22-20(21-4-2)23-16-18-13-15-24-19(18)17-11-8-7-9-12-17;/h7-9,11-12,18-19H,3-6,10,13-16H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-hexyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-hexyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 459.42 g/mol, XLogP of 4.52, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-hexyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111620919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).