1-ethyl-3-(2-methoxyethyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide

C18H32IN3O2 — CID 110940719

IUPAC1-ethyl-3-(2-methoxyethyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OCCC(C)C)NCCOC.I
InChIInChI=1S/C18H31N3O2.HI/c1-5-19-18(20-11-13-22-4)21-14-16-8-6-7-9-17(16)23-12-10-15(2)3;/h6-9,15H,5,10-14H2,1-4H3,(H2,19,20,21);1H
InChIKeyJOTLUYITCCFLNC-UHFFFAOYSA-N
MW449.38 g/mol
LogP3.43
Rot. Bonds10

About 1-ethyl-3-(2-methoxyethyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-(2-methoxyethyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 110940719) has the molecular formula C18H32IN3O2 and a molecular weight of 449.38 g/mol. Its IUPAC name is 1-ethyl-3-(2-methoxyethyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-methoxyethyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID110940719
Molecular FormulaC18H32IN3O2
Molecular Weight449.38 g/mol
Exact Mass449.15
IUPAC Name1-ethyl-3-(2-methoxyethyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OCCC(C)C)NCCOC.I
InChIInChI=1S/C18H31N3O2.HI/c1-5-19-18(20-11-13-22-4)21-14-16-8-6-7-9-17(16)23-12-10-15(2)3;/h6-9,15H,5,10-14H2,1-4H3,(H2,19,20,21);1H
InChIKeyJOTLUYITCCFLNC-UHFFFAOYSA-N
XLogP3.43
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 53.43
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

1,3-diethyl-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
CID 110927664
2-[[N-ethyl-N'-[[2-(3-methylbutoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365907
1-ethyl-2-[[2-(3-methylbutoxy)phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111188175
1,3-diethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine
CID 110926575
1-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111226184
2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 111625872
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-(5-methoxypentyl)guanidine
CID 111881403
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111181116
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide
CID 111141062
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111942610
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111216133
1-(3-ethoxypropyl)-3-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine
CID 111222715

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methoxyethyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-methoxyethyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide (CID 110940719) is 1-ethyl-3-(2-methoxyethyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-methoxyethyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-methoxyethyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OCCC(C)C)NCCOC.I.
What is the InChIKey of 1-ethyl-3-(2-methoxyethyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is JOTLUYITCCFLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2.HI/c1-5-19-18(20-11-13-22-4)21-14-16-8-6-7-9-17(16)23-12-10-15(2)3;/h6-9,15H,5,10-14H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-(2-methoxyethyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-(2-methoxyethyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 449.38 g/mol, XLogP of 3.43, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methoxyethyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110940719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).