1-[2-(2-chlorophenoxy)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide

C19H25ClIN3O2 — CID 109410766

IUPAC1-[2-(2-chlorophenoxy)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCOc1ccccc1Cl)NCC(CO)c1ccccc1.I
InChIInChI=1S/C19H24ClN3O2.HI/c1-21-19(22-11-12-25-18-10-6-5-9-17(18)20)23-13-16(14-24)15-7-3-2-4-8-15;/h2-10,16,24H,11-14H2,1H3,(H2,21,22,23);1H
InChIKeyRUXBSJAZENZJHN-UHFFFAOYSA-N
MW489.79 g/mol
LogP3.28
Rot. Bonds8

About 1-[2-(2-chlorophenoxy)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide

1-[2-(2-chlorophenoxy)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide (PubChem CID 109410766) has the molecular formula C19H25ClIN3O2 and a molecular weight of 489.79 g/mol. Its IUPAC name is 1-[2-(2-chlorophenoxy)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-chlorophenoxy)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
PubChem CID109410766
Molecular FormulaC19H25ClIN3O2
Molecular Weight489.79 g/mol
Exact Mass489.07
IUPAC Name1-[2-(2-chlorophenoxy)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCOc1ccccc1Cl)NCC(CO)c1ccccc1.I
InChIInChI=1S/C19H24ClN3O2.HI/c1-21-19(22-11-12-25-18-10-6-5-9-17(18)20)23-13-16(14-24)15-7-3-2-4-8-15;/h2-10,16,24H,11-14H2,1H3,(H2,21,22,23);1H
InChIKeyRUXBSJAZENZJHN-UHFFFAOYSA-N
XLogP3.28
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.79
LogP ≤ 53.28
H-Bond Donors ≤ 53
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-[2-(3-bromophenoxy)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109410043
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 109408697
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 109410841
1-(3-fluoropropyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109407562
1-(4-ethoxybutyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109409736
1-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
CID 109410122
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(2-methylphenyl)ethyl]guanidine;hydroiodide
CID 109407564
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine
CID 109408775
1-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 109410123
1-(2-ethylsulfonylethyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109407705
1-[3-[di(propan-2-yl)amino]propyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109409597
N-[3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 109409693

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenoxy)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2-chlorophenoxy)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide (CID 109410766) is 1-[2-(2-chlorophenoxy)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-chlorophenoxy)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-chlorophenoxy)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide is C/N=C(/NCCOc1ccccc1Cl)NCC(CO)c1ccccc1.I.
What is the InChIKey of 1-[2-(2-chlorophenoxy)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide?
The InChIKey is RUXBSJAZENZJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O2.HI/c1-21-19(22-11-12-25-18-10-6-5-9-17(18)20)23-13-16(14-24)15-7-3-2-4-8-15;/h2-10,16,24H,11-14H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(2-chlorophenoxy)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide?
1-[2-(2-chlorophenoxy)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide has a molecular weight of 489.79 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenoxy)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109410766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).