1-(3-ethoxypropyl)-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide

C22H32IN3O2 — CID 111222302

IUPAC1-(3-ethoxypropyl)-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\C)NCc1ccccc1COCc1ccccc1.I
InChIInChI=1S/C22H31N3O2.HI/c1-3-26-15-9-14-24-22(23-2)25-16-20-12-7-8-13-21(20)18-27-17-19-10-5-4-6-11-19;/h4-8,10-13H,3,9,14-18H2,1-2H3,(H2,23,24,25);1H
InChIKeyFRHVTCYCEACBID-UHFFFAOYSA-N
MW497.42 g/mol
LogP4.11
Rot. Bonds11

About 1-(3-ethoxypropyl)-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide

1-(3-ethoxypropyl)-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111222302) has the molecular formula C22H32IN3O2 and a molecular weight of 497.42 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111222302
Molecular FormulaC22H32IN3O2
Molecular Weight497.42 g/mol
Exact Mass497.15
IUPAC Name1-(3-ethoxypropyl)-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\C)NCc1ccccc1COCc1ccccc1.I
InChIInChI=1S/C22H31N3O2.HI/c1-3-26-15-9-14-24-22(23-2)25-16-20-12-7-8-13-21(20)18-27-17-19-10-5-4-6-11-19;/h4-8,10-13H,3,9,14-18H2,1-2H3,(H2,23,24,25);1H
InChIKeyFRHVTCYCEACBID-UHFFFAOYSA-N
XLogP4.11
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.42
LogP ≤ 54.11
H-Bond Donors ≤ 52
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-butyl-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111151109
1-(4-ethoxybutyl)-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111944645
2-methyl-1-(4-methylsulfanylbutyl)-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 111627168
1-butyl-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111152177
1-(3-ethoxypropyl)-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 111224801
1-(3-ethoxypropyl)-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111224826
1-(3-butoxypropyl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111240376
1-[[2-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403241
1-(4-ethoxybutyl)-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111946076
1-(3-ethoxypropyl)-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111223679
1-(3-ethoxypropyl)-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111223678
1-(3-ethoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111223882

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxypropyl)-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111222302) is 1-(3-ethoxypropyl)-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxypropyl)-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxypropyl)-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide is CCOCCCN/C(=N\C)NCc1ccccc1COCc1ccccc1.I.
What is the InChIKey of 1-(3-ethoxypropyl)-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is FRHVTCYCEACBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2.HI/c1-3-26-15-9-14-24-22(23-2)25-16-20-12-7-8-13-21(20)18-27-17-19-10-5-4-6-11-19;/h4-8,10-13H,3,9,14-18H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-(3-ethoxypropyl)-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
1-(3-ethoxypropyl)-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 497.42 g/mol, XLogP of 4.11, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111222302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).