1-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide

C21H30IN3O3 — CID 109462209

IUPAC1-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CO)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C21H29N3O3.HI/c1-3-22-21(23-15-17-8-4-5-9-18(17)16-25)24-19-10-6-11-20(14-19)27-13-7-12-26-2;/h4-6,8-11,14,25H,3,7,12-13,15-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyWDWJDJHVMRMSJQ-UHFFFAOYSA-N
MW499.39 g/mol
LogP3.79
Rot. Bonds10

About 1-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide

1-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide (PubChem CID 109462209) has the molecular formula C21H30IN3O3 and a molecular weight of 499.39 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
PubChem CID109462209
Molecular FormulaC21H30IN3O3
Molecular Weight499.39 g/mol
Exact Mass499.13
IUPAC Name1-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CO)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C21H29N3O3.HI/c1-3-22-21(23-15-17-8-4-5-9-18(17)16-25)24-19-10-6-11-20(14-19)27-13-7-12-26-2;/h4-6,8-11,14,25H,3,7,12-13,15-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyWDWJDJHVMRMSJQ-UHFFFAOYSA-N
XLogP3.79
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.39
LogP ≤ 53.79
H-Bond Donors ≤ 53
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

2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109460173
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109460174
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109460936
1,2-diethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461002
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 109460651
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 109461339
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-prop-2-enylguanidine;hydroiodide
CID 109460611
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 109460937
2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109460644
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 109460938
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 109460541
methyl N-[4-[[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]methyl]phenyl]carbamate
CID 109460588

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide (CID 109462209) is 1-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CO)Nc1cccc(OCCCOC)c1.I.
What is the InChIKey of 1-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide?
The InChIKey is WDWJDJHVMRMSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3.HI/c1-3-22-21(23-15-17-8-4-5-9-18(17)16-25)24-19-10-6-11-20(14-19)27-13-7-12-26-2;/h4-6,8-11,14,25H,3,7,12-13,15-16H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide?
1-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide has a molecular weight of 499.39 g/mol, XLogP of 3.79, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide is sourced from PubChem (CID 109462209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).