1-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide

C22H31ClIN3O3 — CID 111776695

IUPAC1-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCCOC)NCc1ccccc1COc1ccccc1Cl.I
InChIInChI=1S/C22H30ClN3O3.HI/c1-24-22(25-12-7-13-28-15-14-27-2)26-16-18-8-3-4-9-19(18)17-29-21-11-6-5-10-20(21)23;/h3-6,8-11H,7,12-17H2,1-2H3,(H2,24,25,26);1H
InChIKeyZMSSBENNIOQVGV-UHFFFAOYSA-N
MW547.87 g/mol
LogP4.26
Rot. Bonds12

About 1-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide

1-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111776695) has the molecular formula C22H31ClIN3O3 and a molecular weight of 547.87 g/mol. Its IUPAC name is 1-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
PubChem CID111776695
Molecular FormulaC22H31ClIN3O3
Molecular Weight547.87 g/mol
Exact Mass547.11
IUPAC Name1-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCCOC)NCc1ccccc1COc1ccccc1Cl.I
InChIInChI=1S/C22H30ClN3O3.HI/c1-24-22(25-12-7-13-28-15-14-27-2)26-16-18-8-3-4-9-19(18)17-29-21-11-6-5-10-20(21)23;/h3-6,8-11H,7,12-17H2,1-2H3,(H2,24,25,26);1H
InChIKeyZMSSBENNIOQVGV-UHFFFAOYSA-N
XLogP4.26
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.87
LogP ≤ 54.26
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-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide
CID 111406772
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(naphthalen-1-ylmethyl)guanidine;hydroiodide
CID 111406560
1-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111773935
1-[(2,4-dichlorophenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111198383
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111577749
1-[(2-ethoxy-3-pyridinyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111406190
N-tert-butyl-2-[[N-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111776197
1-[2-(2,6-dichlorophenyl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111407053
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine
CID 111406229
1-[2-(2-chlorophenyl)-2-methylpropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111406462
1-(4-ethoxybutyl)-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111944645
1-(3-butoxypropyl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111240376

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide (CID 111776695) is 1-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCOCCOC)NCc1ccccc1COc1ccccc1Cl.I.
What is the InChIKey of 1-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is ZMSSBENNIOQVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O3.HI/c1-24-22(25-12-7-13-28-15-14-27-2)26-16-18-8-3-4-9-19(18)17-29-21-11-6-5-10-20(21)23;/h3-6,8-11H,7,12-17H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?
1-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 547.87 g/mol, XLogP of 4.26, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111776695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).