2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide

C20H34IN3O2 — CID 111772745

IUPAC2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
SMILESC/N=C(\NCCCOC1CCOCC1)NC(C)CCc1ccccc1.I
InChIInChI=1S/C20H33N3O2.HI/c1-17(9-10-18-7-4-3-5-8-18)23-20(21-2)22-13-6-14-25-19-11-15-24-16-12-19;/h3-5,7-8,17,19H,6,9-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyXLWGHSHWLNJDQU-UHFFFAOYSA-N
MW475.42 g/mol
LogP3.38
Rot. Bonds9

About 2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide

2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (PubChem CID 111772745) has the molecular formula C20H34IN3O2 and a molecular weight of 475.42 g/mol. Its IUPAC name is 2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
PubChem CID111772745
Molecular FormulaC20H34IN3O2
Molecular Weight475.42 g/mol
Exact Mass475.17
IUPAC Name2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
SMILESC/N=C(\NCCCOC1CCOCC1)NC(C)CCc1ccccc1.I
InChIInChI=1S/C20H33N3O2.HI/c1-17(9-10-18-7-4-3-5-8-18)23-20(21-2)22-13-6-14-25-19-11-15-24-16-12-19;/h3-5,7-8,17,19H,6,9-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyXLWGHSHWLNJDQU-UHFFFAOYSA-N
XLogP3.38
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3,3-diphenylpropyl)-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111667718
2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-(1-thiophen-2-ylethyl)guanidine
CID 111667254
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111667418
2-methyl-1-(4-morpholin-4-ylbutyl)-3-(4-phenylbutan-2-yl)guanidine
CID 111171777
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(5-phenylpentyl)guanidine;hydroiodide
CID 111642363
1-(3-cyclohexyloxypropyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111134639
1-(3-cyclopentyloxypropyl)-2-methyl-3-(1-phenylethyl)guanidine
CID 110948758
1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
CID 111667249
2-methyl-1-(4-methylsulfanylbutyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111792832
2-methyl-1-[(4-methylphenyl)methyl]-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111667350
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111171806
methyl 5-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]pentanoate
CID 111172561

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (CID 111772745) is 2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide is C/N=C(\NCCCOC1CCOCC1)NC(C)CCc1ccccc1.I.
What is the InChIKey of 2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The InChIKey is XLWGHSHWLNJDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2.HI/c1-17(9-10-18-7-4-3-5-8-18)23-20(21-2)22-13-6-14-25-19-11-15-24-16-12-19;/h3-5,7-8,17,19H,6,9-16H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide has a molecular weight of 475.42 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111772745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).