1-(3-ethoxypropyl)-2-methyl-3-[2-(2-phenylphenoxy)ethyl]guanidine

C21H29N3O2 — CID 111221827

IUPAC1-(3-ethoxypropyl)-2-methyl-3-[2-(2-phenylphenoxy)ethyl]guanidine
SMILESCCOCCCN/C(=N\C)NCCOc1ccccc1-c1ccccc1
InChIInChI=1S/C21H29N3O2/c1-3-25-16-9-14-23-21(22-2)24-15-17-26-20-13-8-7-12-19(20)18-10-5-4-6-11-18/h4-8,10-13H,3,9,14-17H2,1-2H3,(H2,22,23,24)
InChIKeyNCCHSQNETIMSEI-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.32
Rot. Bonds10

About 1-(3-ethoxypropyl)-2-methyl-3-[2-(2-phenylphenoxy)ethyl]guanidine

1-(3-ethoxypropyl)-2-methyl-3-[2-(2-phenylphenoxy)ethyl]guanidine (PubChem CID 111221827) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-methyl-3-[2-(2-phenylphenoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-2-methyl-3-[2-(2-phenylphenoxy)ethyl]guanidine
PubChem CID111221827
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name1-(3-ethoxypropyl)-2-methyl-3-[2-(2-phenylphenoxy)ethyl]guanidine
SMILESCCOCCCN/C(=N\C)NCCOc1ccccc1-c1ccccc1
InChIInChI=1S/C21H29N3O2/c1-3-25-16-9-14-23-21(22-2)24-15-17-26-20-13-8-7-12-19(20)18-10-5-4-6-11-18/h4-8,10-13H,3,9,14-17H2,1-2H3,(H2,22,23,24)
InChIKeyNCCHSQNETIMSEI-UHFFFAOYSA-N
XLogP3.32
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.32
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-ethoxypropyl)-2-methyl-3-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111782631
1-(3-ethoxypropyl)-2-methyl-3-(2-naphthalen-1-yloxyethyl)guanidine;hydroiodide
CID 111224040
1-(3-ethoxypropyl)-2-methyl-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 111782682
2-methyl-1-[2-(2-phenylphenoxy)ethyl]guanidine
CID 110917179
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(2-phenylphenoxy)ethyl]guanidine
CID 111523415
2-methyl-1-(2-methylcyclopropyl)-3-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide
CID 111961612
1-(3-ethoxypropyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 111223099
1-(3-ethoxypropyl)-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
CID 111222465
1-(2-ethoxyethyl)-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111222736
1-(3-ethoxypropyl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111222989
1-(2-ethoxyethyl)-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198953
1-(4-ethoxybutyl)-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111946076

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-2-methyl-3-[2-(2-phenylphenoxy)ethyl]guanidine?
The IUPAC name of 1-(3-ethoxypropyl)-2-methyl-3-[2-(2-phenylphenoxy)ethyl]guanidine (CID 111221827) is 1-(3-ethoxypropyl)-2-methyl-3-[2-(2-phenylphenoxy)ethyl]guanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-2-methyl-3-[2-(2-phenylphenoxy)ethyl]guanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-2-methyl-3-[2-(2-phenylphenoxy)ethyl]guanidine is CCOCCCN/C(=N\C)NCCOc1ccccc1-c1ccccc1.
What is the InChIKey of 1-(3-ethoxypropyl)-2-methyl-3-[2-(2-phenylphenoxy)ethyl]guanidine?
The InChIKey is NCCHSQNETIMSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-3-25-16-9-14-23-21(22-2)24-15-17-26-20-13-8-7-12-19(20)18-10-5-4-6-11-18/h4-8,10-13H,3,9,14-17H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-(3-ethoxypropyl)-2-methyl-3-[2-(2-phenylphenoxy)ethyl]guanidine?
1-(3-ethoxypropyl)-2-methyl-3-[2-(2-phenylphenoxy)ethyl]guanidine has a molecular weight of 355.48 g/mol, XLogP of 3.32, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-2-methyl-3-[2-(2-phenylphenoxy)ethyl]guanidine is sourced from PubChem (CID 111221827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).