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

C19H30IN3O2 — CID 86770911

IUPAC1-ethyl-3-(oxolan-2-ylmethyl)-2-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCOC1c1ccccc1)NCC1CCCO1.I
InChIInChI=1S/C19H29N3O2.HI/c1-2-20-19(22-14-17-9-6-11-23-17)21-13-16-10-12-24-18(16)15-7-4-3-5-8-15;/h3-5,7-8,16-18H,2,6,9-14H2,1H3,(H2,20,21,22);1H
InChIKeyDJXKUPRIVUNLIF-UHFFFAOYSA-N
MW459.37 g/mol
LogP3.12
Rot. Bonds6

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

1-ethyl-3-(oxolan-2-ylmethyl)-2-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide (PubChem CID 86770911) has the molecular formula C19H30IN3O2 and a molecular weight of 459.37 g/mol. Its IUPAC name is 1-ethyl-3-(oxolan-2-ylmethyl)-2-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(oxolan-2-ylmethyl)-2-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
PubChem CID86770911
Molecular FormulaC19H30IN3O2
Molecular Weight459.37 g/mol
Exact Mass459.14
IUPAC Name1-ethyl-3-(oxolan-2-ylmethyl)-2-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCOC1c1ccccc1)NCC1CCCO1.I
InChIInChI=1S/C19H29N3O2.HI/c1-2-20-19(22-14-17-9-6-11-23-17)21-13-16-10-12-24-18(16)15-7-4-3-5-8-15;/h3-5,7-8,16-18H,2,6,9-14H2,1H3,(H2,20,21,22);1H
InChIKeyDJXKUPRIVUNLIF-UHFFFAOYSA-N
XLogP3.12
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.37
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-butyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111149793
2-benzyl-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 110953498
1-cyclopentyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 110992684
1-cyclopentyl-3-ethyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111791024
1-ethyl-3-hexyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 111620919
1-ethyl-3-(1-phenylethyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine
CID 110950166
1-ethyl-3-hexyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620920
2-benzyl-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620804
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
1-ethyl-2-[(2-methylphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137534
2-(cyclopropylmethyl)-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137493

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(oxolan-2-ylmethyl)-2-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(oxolan-2-ylmethyl)-2-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide (CID 86770911) is 1-ethyl-3-(oxolan-2-ylmethyl)-2-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(oxolan-2-ylmethyl)-2-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(oxolan-2-ylmethyl)-2-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCOC1c1ccccc1)NCC1CCCO1.I.
What is the InChIKey of 1-ethyl-3-(oxolan-2-ylmethyl)-2-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is DJXKUPRIVUNLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2.HI/c1-2-20-19(22-14-17-9-6-11-23-17)21-13-16-10-12-24-18(16)15-7-4-3-5-8-15;/h3-5,7-8,16-18H,2,6,9-14H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-(oxolan-2-ylmethyl)-2-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-(oxolan-2-ylmethyl)-2-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 459.37 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(oxolan-2-ylmethyl)-2-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 86770911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).