1-(4-ethoxybutyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine

C19H33N3O2 — CID 111945765

IUPAC1-(4-ethoxybutyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine
SMILESCCOCCCCN/C(=N\C)NCC(C)COCc1ccccc1
InChIInChI=1S/C19H33N3O2/c1-4-23-13-9-8-12-21-19(20-3)22-14-17(2)15-24-16-18-10-6-5-7-11-18/h5-7,10-11,17H,4,8-9,12-16H2,1-3H3,(H2,20,21,22)
InChIKeyWIQJAMNEZCQKNK-UHFFFAOYSA-N
MW335.49 g/mol
LogP2.82
Rot. Bonds12

About 1-(4-ethoxybutyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine

1-(4-ethoxybutyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine (PubChem CID 111945765) has the molecular formula C19H33N3O2 and a molecular weight of 335.49 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine.

Molecular Properties

Compound Name1-(4-ethoxybutyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine
PubChem CID111945765
Molecular FormulaC19H33N3O2
Molecular Weight335.49 g/mol
Exact Mass335.26
IUPAC Name1-(4-ethoxybutyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine
SMILESCCOCCCCN/C(=N\C)NCC(C)COCc1ccccc1
InChIInChI=1S/C19H33N3O2/c1-4-23-13-9-8-12-21-19(20-3)22-14-17(2)15-24-16-18-10-6-5-7-11-18/h5-7,10-11,17H,4,8-9,12-16H2,1-3H3,(H2,20,21,22)
InChIKeyWIQJAMNEZCQKNK-UHFFFAOYSA-N
XLogP2.82
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 52.82
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'}

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Related Compounds

1-(3-methoxypropyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 110973602
2-methyl-1-(2-methylpropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 111178713
2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178273
2-methyl-1-(4-phenylmethoxybutyl)-3-(2-phenylpropyl)guanidine
CID 111342493
2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905826
1-(3-ethoxypropyl)-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111222302
2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-prop-2-enylguanidine
CID 110980075
1-(4-ethoxybutyl)-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111946076
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine
CID 109408775
1-(2-tert-butylsulfonylethyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 111573522
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine
CID 111355494
2-methyl-1-(4-phenylmethoxybutyl)-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199539

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybutyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine?
The IUPAC name of 1-(4-ethoxybutyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine (CID 111945765) is 1-(4-ethoxybutyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine.
What is the SMILES notation for 1-(4-ethoxybutyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine?
The canonical SMILES for 1-(4-ethoxybutyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine is CCOCCCCN/C(=N\C)NCC(C)COCc1ccccc1.
What is the InChIKey of 1-(4-ethoxybutyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine?
The InChIKey is WIQJAMNEZCQKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O2/c1-4-23-13-9-8-12-21-19(20-3)22-14-17(2)15-24-16-18-10-6-5-7-11-18/h5-7,10-11,17H,4,8-9,12-16H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-(4-ethoxybutyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine?
1-(4-ethoxybutyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine has a molecular weight of 335.49 g/mol, XLogP of 2.82, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxybutyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine is sourced from PubChem (CID 111945765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).