1-(3-ethoxypropyl)-2-methyl-3-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide

C17H30IN3O2 — CID 111782631

IUPAC1-(3-ethoxypropyl)-2-methyl-3-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\C)NCCCOc1ccccc1C.I
InChIInChI=1S/C17H29N3O2.HI/c1-4-21-13-7-11-19-17(18-3)20-12-8-14-22-16-10-6-5-9-15(16)2;/h5-6,9-10H,4,7-8,11-14H2,1-3H3,(H2,18,19,20);1H
InChIKeyZFZYQEGIHMPUJH-UHFFFAOYSA-N
MW435.35 g/mol
LogP2.97
Rot. Bonds10

About 1-(3-ethoxypropyl)-2-methyl-3-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide

1-(3-ethoxypropyl)-2-methyl-3-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide (PubChem CID 111782631) has the molecular formula C17H30IN3O2 and a molecular weight of 435.35 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-methyl-3-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-2-methyl-3-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide
PubChem CID111782631
Molecular FormulaC17H30IN3O2
Molecular Weight435.35 g/mol
Exact Mass435.14
IUPAC Name1-(3-ethoxypropyl)-2-methyl-3-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\C)NCCCOc1ccccc1C.I
InChIInChI=1S/C17H29N3O2.HI/c1-4-21-13-7-11-19-17(18-3)20-12-8-14-22-16-10-6-5-9-15(16)2;/h5-6,9-10H,4,7-8,11-14H2,1-3H3,(H2,18,19,20);1H
InChIKeyZFZYQEGIHMPUJH-UHFFFAOYSA-N
XLogP2.97
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.35
LogP ≤ 52.97
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

1-[3-(2,6-dimethylphenoxy)propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111222280
2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-propylguanidine;hydroiodide
CID 111226233
1-(3-ethoxypropyl)-2-methyl-3-(2-naphthalen-1-yloxyethyl)guanidine;hydroiodide
CID 111224040
1-(3-ethoxypropyl)-2-methyl-3-[2-(2-phenylphenoxy)ethyl]guanidine
CID 111221827
1-(3-ethoxypropyl)-2-methyl-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 111782682
1-butan-2-yl-2-methyl-3-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111545412
2-(4-ethoxybutyl)-1-ethyl-3-[2-(2-methylphenoxy)ethyl]guanidine
CID 111945973
1-benzyl-2-methyl-3-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide
CID 110954917
3-ethoxy-N-[2-(2-methylphenoxy)ethyl]propan-1-amine
CID 55024091
1-[3-(4-chloro-2-methylphenoxy)propyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111896353
2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2-methylphenoxy)ethyl]guanidine
CID 111002879
1-(3-ethoxypropyl)-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
CID 111222465

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-2-methyl-3-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxypropyl)-2-methyl-3-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide (CID 111782631) is 1-(3-ethoxypropyl)-2-methyl-3-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxypropyl)-2-methyl-3-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxypropyl)-2-methyl-3-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide is CCOCCCN/C(=N\C)NCCCOc1ccccc1C.I.
What is the InChIKey of 1-(3-ethoxypropyl)-2-methyl-3-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide?
The InChIKey is ZFZYQEGIHMPUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2.HI/c1-4-21-13-7-11-19-17(18-3)20-12-8-14-22-16-10-6-5-9-15(16)2;/h5-6,9-10H,4,7-8,11-14H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-(3-ethoxypropyl)-2-methyl-3-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide?
1-(3-ethoxypropyl)-2-methyl-3-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide has a molecular weight of 435.35 g/mol, XLogP of 2.97, 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-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111782631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).