2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide

C22H38IN3O3 — CID 111641901

IUPAC2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCOCc1ccccc1CN/C(=N/C)NCCCOCC1CCOCC1.I
InChIInChI=1S/C22H37N3O3.HI/c1-3-12-27-18-21-8-5-4-7-20(21)16-25-22(23-2)24-11-6-13-28-17-19-9-14-26-15-10-19;/h4-5,7-8,19H,3,6,9-18H2,1-2H3,(H2,23,24,25);1H
InChIKeyVOPUYODVWYKIHY-UHFFFAOYSA-N
MW519.47 g/mol
LogP3.73
Rot. Bonds12

About 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111641901) has the molecular formula C22H38IN3O3 and a molecular weight of 519.47 g/mol. Its IUPAC name is 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111641901
Molecular FormulaC22H38IN3O3
Molecular Weight519.47 g/mol
Exact Mass519.20
IUPAC Name2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCOCc1ccccc1CN/C(=N/C)NCCCOCC1CCOCC1.I
InChIInChI=1S/C22H37N3O3.HI/c1-3-12-27-18-21-8-5-4-7-20(21)16-25-22(23-2)24-11-6-13-28-17-19-9-14-26-15-10-19;/h4-5,7-8,19H,3,6,9-18H2,1-2H3,(H2,23,24,25);1H
InChIKeyVOPUYODVWYKIHY-UHFFFAOYSA-N
XLogP3.73
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.47
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[2-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111646248
1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644103
1-[(2-chlorophenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642860
1-(3-butoxypropyl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111240376
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111643343
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111644451
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644087
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111643747
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-phenoxyethyl)guanidine
CID 111644452
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(5-phenylpentyl)guanidine;hydroiodide
CID 111642363
1-[(4-bromophenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111977687
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644108

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111641901) is 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide is CCCOCc1ccccc1CN/C(=N/C)NCCCOCC1CCOCC1.I.
What is the InChIKey of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is VOPUYODVWYKIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O3.HI/c1-3-12-27-18-21-8-5-4-7-20(21)16-25-22(23-2)24-11-6-13-28-17-19-9-14-26-15-10-19;/h4-5,7-8,19H,3,6,9-18H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 519.47 g/mol, XLogP of 3.73, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111641901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).