1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine

C20H35N3O2 — CID 111718210

IUPAC1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(COC)c1)NCCC(OCC)C(C)C
InChIInChI=1S/C20H35N3O2/c1-6-21-20(22-12-11-19(16(3)4)25-7-2)23-14-17-9-8-10-18(13-17)15-24-5/h8-10,13,16,19H,6-7,11-12,14-15H2,1-5H3,(H2,21,22,23)
InChIKeyAOVHLIMZJUQUNJ-UHFFFAOYSA-N
MW349.52 g/mol
LogP3.34
Rot. Bonds11

About 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine

1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine (PubChem CID 111718210) has the molecular formula C20H35N3O2 and a molecular weight of 349.52 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
PubChem CID111718210
Molecular FormulaC20H35N3O2
Molecular Weight349.52 g/mol
Exact Mass349.27
IUPAC Name1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(COC)c1)NCCC(OCC)C(C)C
InChIInChI=1S/C20H35N3O2/c1-6-21-20(22-12-11-19(16(3)4)25-7-2)23-14-17-9-8-10-18(13-17)15-24-5/h8-10,13,16,19H,6-7,11-12,14-15H2,1-5H3,(H2,21,22,23)
InChIKeyAOVHLIMZJUQUNJ-UHFFFAOYSA-N
XLogP3.34
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide
CID 111717685
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111717935
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine
CID 111718886
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 111544312
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111717646
1-(4-ethoxybutyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111944647
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109474783
1-butan-2-yl-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 110943354
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199259
2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111942662
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111718887
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylbutyl)guanidine
CID 110979475

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine (CID 111718210) is 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(COC)c1)NCCC(OCC)C(C)C.
What is the InChIKey of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine?
The InChIKey is AOVHLIMZJUQUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O2/c1-6-21-20(22-12-11-19(16(3)4)25-7-2)23-14-17-9-8-10-18(13-17)15-24-5/h8-10,13,16,19H,6-7,11-12,14-15H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine?
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine has a molecular weight of 349.52 g/mol, XLogP of 3.34, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111718210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).