1-(3-ethoxypropyl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine

C16H27N3O3 — CID 111222989

IUPAC1-(3-ethoxypropyl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
SMILESCCOCCCN/C(=N\C)NCCOc1ccc(OC)cc1
InChIInChI=1S/C16H27N3O3/c1-4-21-12-5-10-18-16(17-2)19-11-13-22-15-8-6-14(20-3)7-9-15/h6-9H,4-5,10-13H2,1-3H3,(H2,17,18,19)
InChIKeyYXATXMKKAYLXFZ-UHFFFAOYSA-N
MW309.41 g/mol
LogP1.67
Rot. Bonds10

About 1-(3-ethoxypropyl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine

1-(3-ethoxypropyl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine (PubChem CID 111222989) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
PubChem CID111222989
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Name1-(3-ethoxypropyl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
SMILESCCOCCCN/C(=N\C)NCCOc1ccc(OC)cc1
InChIInChI=1S/C16H27N3O3/c1-4-21-12-5-10-18-16(17-2)19-11-13-22-15-8-6-14(20-3)7-9-15/h6-9H,4-5,10-13H2,1-3H3,(H2,17,18,19)
InChIKeyYXATXMKKAYLXFZ-UHFFFAOYSA-N
XLogP1.67
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.67
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-(2-ethoxyethyl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111410220
1-(3-ethoxypropyl)-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine
CID 111223381
1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276879
1-butyl-3-[3-(4-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111150409
1-(2-ethoxyethyl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111896666
1-[3-(dimethylamino)propyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111410081
1-[2-(4-bromophenoxy)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111894661
1-[2-(4-butoxyphenyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111224474
1-[3-(4-methoxyphenoxy)propyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182264
1-[[2-(ethoxymethyl)phenyl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111410362
1-[7-(dimethylamino)heptyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111410294
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111222735

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine?
The IUPAC name of 1-(3-ethoxypropyl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine (CID 111222989) is 1-(3-ethoxypropyl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine is CCOCCCN/C(=N\C)NCCOc1ccc(OC)cc1.
What is the InChIKey of 1-(3-ethoxypropyl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine?
The InChIKey is YXATXMKKAYLXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-4-21-12-5-10-18-16(17-2)19-11-13-22-15-8-6-14(20-3)7-9-15/h6-9H,4-5,10-13H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-(3-ethoxypropyl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine?
1-(3-ethoxypropyl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine has a molecular weight of 309.41 g/mol, XLogP of 1.67, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine is sourced from PubChem (CID 111222989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).