1-cyclopentyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide

C20H32IN3O — CID 110992684

IUPAC1-cyclopentyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCOC1c1ccccc1)NC1CCCC1.I
InChIInChI=1S/C20H31N3O.HI/c1-2-21-20(23-18-12-6-7-13-18)22-15-17-11-8-14-24-19(17)16-9-4-3-5-10-16;/h3-5,9-10,17-19H,2,6-8,11-15H2,1H3,(H2,21,22,23);1H
InChIKeyHSJUEDBWQBJSFK-UHFFFAOYSA-N
MW457.40 g/mol
LogP4.27
Rot. Bonds5

About 1-cyclopentyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide

1-cyclopentyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide (PubChem CID 110992684) has the molecular formula C20H32IN3O and a molecular weight of 457.40 g/mol. Its IUPAC name is 1-cyclopentyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopentyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
PubChem CID110992684
Molecular FormulaC20H32IN3O
Molecular Weight457.40 g/mol
Exact Mass457.16
IUPAC Name1-cyclopentyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCOC1c1ccccc1)NC1CCCC1.I
InChIInChI=1S/C20H31N3O.HI/c1-2-21-20(23-18-12-6-7-13-18)22-15-17-11-8-14-24-19(17)16-9-4-3-5-10-16;/h3-5,9-10,17-19H,2,6-8,11-15H2,1H3,(H2,21,22,23);1H
InChIKeyHSJUEDBWQBJSFK-UHFFFAOYSA-N
XLogP4.27
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.40
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-cyclopentyl-3-ethyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111791024
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 109440356
1-butyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111149793
1-ethyl-3-(1-phenylethyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine
CID 110950166
1-ethyl-3-(oxolan-2-ylmethyl)-2-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 86770911
1-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111791581
N-[2-[[N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927786
1-ethyl-3-(2-methylcyclopropyl)-2-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 86770908
N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956733
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111000076
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(2-phenyloxan-3-yl)methyl]guanidine
CID 111401001
1-cyclopentyl-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110991164

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclopentyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide (CID 110992684) is 1-cyclopentyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclopentyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclopentyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCCOC1c1ccccc1)NC1CCCC1.I.
What is the InChIKey of 1-cyclopentyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is HSJUEDBWQBJSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O.HI/c1-2-21-20(23-18-12-6-7-13-18)22-15-17-11-8-14-24-19(17)16-9-4-3-5-10-16;/h3-5,9-10,17-19H,2,6-8,11-15H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-cyclopentyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide?
1-cyclopentyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 457.40 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110992684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).