2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide

C20H27IN4O2 — CID 111137530

IUPAC2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OCc2ccccn2)cc1)NCC1CCCO1.I
InChIInChI=1S/C20H26N4O2.HI/c1-21-20(24-14-19-6-4-12-25-19)23-13-16-7-9-18(10-8-16)26-15-17-5-2-3-11-22-17;/h2-3,5,7-11,19H,4,6,12-15H2,1H3,(H2,21,23,24);1H
InChIKeyDVWYEZATKSQBQW-UHFFFAOYSA-N
MW482.37 g/mol
LogP3.12
Rot. Bonds7

About 2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111137530) has the molecular formula C20H27IN4O2 and a molecular weight of 482.37 g/mol. Its IUPAC name is 2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111137530
Molecular FormulaC20H27IN4O2
Molecular Weight482.37 g/mol
Exact Mass482.12
IUPAC Name2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OCc2ccccn2)cc1)NCC1CCCO1.I
InChIInChI=1S/C20H26N4O2.HI/c1-21-20(24-14-19-6-4-12-25-19)23-13-16-7-9-18(10-8-16)26-15-17-5-2-3-11-22-17;/h2-3,5,7-11,19H,4,6,12-15H2,1H3,(H2,21,23,24);1H
InChIKeyDVWYEZATKSQBQW-UHFFFAOYSA-N
XLogP3.12
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.37
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111137531
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 71876154
1-[[(2R)-oxolan-2-yl]methyl]-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 95766827
2-methyl-1-propyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111227954
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111321201
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111592448
2-methyl-1-(2-pyridin-2-ylethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111193960
1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137367
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111792243
1-(3-butoxypropyl)-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111240420
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139408
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111251174

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111137530) is 2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(OCc2ccccn2)cc1)NCC1CCCO1.I.
What is the InChIKey of 2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is DVWYEZATKSQBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2.HI/c1-21-20(24-14-19-6-4-12-25-19)23-13-16-7-9-18(10-8-16)26-15-17-5-2-3-11-22-17;/h2-3,5,7-11,19H,4,6,12-15H2,1H3,(H2,21,23,24);1H.
What are the key properties of 2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 482.37 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111137530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).