2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide

C20H34IN3O2 — CID 111620959

IUPAC2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(C)C)NCC1CCOC1c1ccccc1.I
InChIInChI=1S/C20H33N3O2.HI/c1-16(2)15-24-12-7-11-22-20(21-3)23-14-18-10-13-25-19(18)17-8-5-4-6-9-17;/h4-6,8-9,16,18-19H,7,10-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyJIHDZJLFZXIJQE-UHFFFAOYSA-N
MW475.42 g/mol
LogP3.61
Rot. Bonds9

About 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide

2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111620959) has the molecular formula C20H34IN3O2 and a molecular weight of 475.42 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
PubChem CID111620959
Molecular FormulaC20H34IN3O2
Molecular Weight475.42 g/mol
Exact Mass475.17
IUPAC Name2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(C)C)NCC1CCOC1c1ccccc1.I
InChIInChI=1S/C20H33N3O2.HI/c1-16(2)15-24-12-7-11-22-20(21-3)23-14-18-10-13-25-19(18)17-8-5-4-6-9-17;/h4-6,8-9,16,18-19H,7,10-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyJIHDZJLFZXIJQE-UHFFFAOYSA-N
XLogP3.61
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 ≤ 53.61
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-cyclohexyloxypropyl)-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620800
1-(4-ethoxybutyl)-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111944560
2-methyl-1-(3-methylbutyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 110979391
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 111644022
2-methyl-1-pentyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111128238
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620894
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(2-phenyloxan-3-yl)methyl]guanidine
CID 111401001
1-heptan-2-yl-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 111793267
1-(3-anilinopropyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111400637
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 111620851
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111400396
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 111620849

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide (CID 111620959) is 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide is C/N=C(\NCCCOCC(C)C)NCC1CCOC1c1ccccc1.I.
What is the InChIKey of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is JIHDZJLFZXIJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2.HI/c1-16(2)15-24-12-7-11-22-20(21-3)23-14-18-10-13-25-19(18)17-8-5-4-6-9-17;/h4-6,8-9,16,18-19H,7,10-15H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 475.42 g/mol, XLogP of 3.61, 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-(2-methylpropoxy)propyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111620959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).