2-[2-(2-butoxyethoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide

C16H28IN3O3 — CID 111821840

IUPAC2-[2-(2-butoxyethoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
SMILESCCCCOCCOCC/N=C(\N)Nc1cccc(OC)c1.I
InChIInChI=1S/C16H27N3O3.HI/c1-3-4-9-21-11-12-22-10-8-18-16(17)19-14-6-5-7-15(13-14)20-2;/h5-7,13H,3-4,8-12H2,1-2H3,(H3,17,18,19);1H
InChIKeyZYFGFSKVOPCPIB-UHFFFAOYSA-N
MW437.32 g/mol
LogP2.87
Rot. Bonds11

About 2-[2-(2-butoxyethoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide

2-[2-(2-butoxyethoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111821840) has the molecular formula C16H28IN3O3 and a molecular weight of 437.32 g/mol. Its IUPAC name is 2-[2-(2-butoxyethoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2-butoxyethoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
PubChem CID111821840
Molecular FormulaC16H28IN3O3
Molecular Weight437.32 g/mol
Exact Mass437.12
IUPAC Name2-[2-(2-butoxyethoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
SMILESCCCCOCCOCC/N=C(\N)Nc1cccc(OC)c1.I
InChIInChI=1S/C16H27N3O3.HI/c1-3-4-9-21-11-12-22-10-8-18-16(17)19-14-6-5-7-15(13-14)20-2;/h5-7,13H,3-4,8-12H2,1-2H3,(H3,17,18,19);1H
InChIKeyZYFGFSKVOPCPIB-UHFFFAOYSA-N
XLogP2.87
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.32
LogP ≤ 52.87
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxyphenyl)-2-pentylguanidine;hydroiodide
CID 111022589
2-[2-(2-butoxyethoxy)ethyl]-1-(3-methylphenyl)guanidine
CID 111821799
2-(2-butoxyethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111075022
1-(3-methoxyphenyl)-2-(2-phenylmethoxyethyl)guanidine
CID 111600655
2-[2-(2-butoxyethoxy)ethyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111821820
2-[2-(4-tert-butylphenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111032367
2-[2-(2-butoxyethoxy)ethyl]-1-(4-ethylphenyl)guanidine;hydroiodide
CID 111821812
2-[2-(3-fluorophenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111057887
2-[2-(2-butoxyethoxy)ethyl]-1-(2,6-diethylphenyl)guanidine
CID 111821789
2-(2-butoxyethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111075012
1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)ethyl]guanidine
CID 111031972
1-(3-methoxyphenyl)-2-[4-(4-methoxyphenyl)butyl]guanidine
CID 111975479

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-butoxyethoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(2-butoxyethoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide (CID 111821840) is 2-[2-(2-butoxyethoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2-butoxyethoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(2-butoxyethoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide is CCCCOCCOCC/N=C(\N)Nc1cccc(OC)c1.I.
What is the InChIKey of 2-[2-(2-butoxyethoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is ZYFGFSKVOPCPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3.HI/c1-3-4-9-21-11-12-22-10-8-18-16(17)19-14-6-5-7-15(13-14)20-2;/h5-7,13H,3-4,8-12H2,1-2H3,(H3,17,18,19);1H.
What are the key properties of 2-[2-(2-butoxyethoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
2-[2-(2-butoxyethoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 437.32 g/mol, XLogP of 2.87, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-butoxyethoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111821840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).