2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

C19H32IN3O2 — CID 111138850

IUPAC2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1OCCC(C)C)NCC1CCCO1.I
InChIInChI=1S/C19H31N3O2.HI/c1-15(2)10-12-24-18-9-5-4-7-16(18)13-21-19(20-3)22-14-17-8-6-11-23-17;/h4-5,7,9,15,17H,6,8,10-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyYEIXTRCUOGEWKT-UHFFFAOYSA-N
MW461.39 g/mol
LogP3.57
Rot. Bonds8

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

2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111138850) has the molecular formula C19H32IN3O2 and a molecular weight of 461.39 g/mol. Its IUPAC name is 2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111138850
Molecular FormulaC19H32IN3O2
Molecular Weight461.39 g/mol
Exact Mass461.15
IUPAC Name2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1OCCC(C)C)NCC1CCCO1.I
InChIInChI=1S/C19H31N3O2.HI/c1-15(2)10-12-24-18-9-5-4-7-16(18)13-21-19(20-3)22-14-17-8-6-11-23-17;/h4-5,7,9,15,17H,6,8,10-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyYEIXTRCUOGEWKT-UHFFFAOYSA-N
XLogP3.57
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 53.57
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-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138761
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138447
2-methyl-1-(oxolan-2-ylmethyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]guanidine
CID 111560771
2-methyl-1-(oxolan-2-ylmethyl)-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111139520
2-methyl-1-(naphthalen-1-ylmethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138548
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111215622
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111216136
1-(3-ethoxypropyl)-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
CID 111222465
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide
CID 111406772
1-(3,3-diphenylpropyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137624
2-methyl-1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111137541
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407981

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111138850) is 2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is C/N=C(/NCc1ccccc1OCCC(C)C)NCC1CCCO1.I.
What is the InChIKey of 2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is YEIXTRCUOGEWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2.HI/c1-15(2)10-12-24-18-9-5-4-7-16(18)13-21-19(20-3)22-14-17-8-6-11-23-17;/h4-5,7,9,15,17H,6,8,10-14H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 461.39 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111138850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).