2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(4-methylpentyl)guanidine;hydroiodide

C21H38IN3O2 — CID 111942662

IUPAC2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(4-methylpentyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(COCCOCC)c1)NCCCC(C)C.I
InChIInChI=1S/C21H37N3O2.HI/c1-5-22-21(23-12-8-9-18(3)4)24-16-19-10-7-11-20(15-19)17-26-14-13-25-6-2;/h7,10-11,15,18H,5-6,8-9,12-14,16-17H2,1-4H3,(H2,22,23,24);1H
InChIKeyMJYVKRSKKGZJMC-UHFFFAOYSA-N
MW491.46 g/mol
LogP4.35
Rot. Bonds13

About 2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(4-methylpentyl)guanidine;hydroiodide

2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(4-methylpentyl)guanidine;hydroiodide (PubChem CID 111942662) has the molecular formula C21H38IN3O2 and a molecular weight of 491.46 g/mol. Its IUPAC name is 2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(4-methylpentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(4-methylpentyl)guanidine;hydroiodide
PubChem CID111942662
Molecular FormulaC21H38IN3O2
Molecular Weight491.46 g/mol
Exact Mass491.20
IUPAC Name2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(4-methylpentyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(COCCOCC)c1)NCCCC(C)C.I
InChIInChI=1S/C21H37N3O2.HI/c1-5-22-21(23-12-8-9-18(3)4)24-16-19-10-7-11-20(15-19)17-26-14-13-25-6-2;/h7,10-11,15,18H,5-6,8-9,12-14,16-17H2,1-4H3,(H2,22,23,24);1H
InChIKeyMJYVKRSKKGZJMC-UHFFFAOYSA-N
XLogP4.35
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.46
LogP ≤ 54.35
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

2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111226385
2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide
CID 111717685
2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-phenylethyl)guanidine
CID 111135717
1-(4-ethoxybutyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111944647
1-tert-butyl-2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 110965336
3-[[N'-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111941644
2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111643112
1-ethyl-3-(4-methylpentyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111942448
1-(3-butoxypropyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111239680
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111379800
1-(4-ethoxybutyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111877271
2-[[3-(dimethylamino)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111222218

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(4-methylpentyl)guanidine;hydroiodide?
The IUPAC name of 2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(4-methylpentyl)guanidine;hydroiodide (CID 111942662) is 2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(4-methylpentyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(4-methylpentyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(4-methylpentyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(COCCOCC)c1)NCCCC(C)C.I.
What is the InChIKey of 2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(4-methylpentyl)guanidine;hydroiodide?
The InChIKey is MJYVKRSKKGZJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O2.HI/c1-5-22-21(23-12-8-9-18(3)4)24-16-19-10-7-11-20(15-19)17-26-14-13-25-6-2;/h7,10-11,15,18H,5-6,8-9,12-14,16-17H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(4-methylpentyl)guanidine;hydroiodide?
2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(4-methylpentyl)guanidine;hydroiodide has a molecular weight of 491.46 g/mol, XLogP of 4.35, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(4-methylpentyl)guanidine;hydroiodide is sourced from PubChem (CID 111942662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).