1,1-diethyl-2-[2-[3-(3-phenylpropoxy)phenyl]ethyl]guanidine;hydroiodide

C22H32IN3O — CID 111807463

IUPAC1,1-diethyl-2-[2-[3-(3-phenylpropoxy)phenyl]ethyl]guanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CCc1cccc(OCCCc2ccccc2)c1.I
InChIInChI=1S/C22H31N3O.HI/c1-3-25(4-2)22(23)24-16-15-20-12-8-14-21(18-20)26-17-9-13-19-10-6-5-7-11-19;/h5-8,10-12,14,18H,3-4,9,13,15-17H2,1-2H3,(H2,23,24);1H
InChIKeyUHPBLUQFXPYOOF-UHFFFAOYSA-N
MW481.42 g/mol
LogP4.52
Rot. Bonds10

About 1,1-diethyl-2-[2-[3-(3-phenylpropoxy)phenyl]ethyl]guanidine;hydroiodide

1,1-diethyl-2-[2-[3-(3-phenylpropoxy)phenyl]ethyl]guanidine;hydroiodide (PubChem CID 111807463) has the molecular formula C22H32IN3O and a molecular weight of 481.42 g/mol. Its IUPAC name is 1,1-diethyl-2-[2-[3-(3-phenylpropoxy)phenyl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,1-diethyl-2-[2-[3-(3-phenylpropoxy)phenyl]ethyl]guanidine;hydroiodide
PubChem CID111807463
Molecular FormulaC22H32IN3O
Molecular Weight481.42 g/mol
Exact Mass481.16
IUPAC Name1,1-diethyl-2-[2-[3-(3-phenylpropoxy)phenyl]ethyl]guanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CCc1cccc(OCCCc2ccccc2)c1.I
InChIInChI=1S/C22H31N3O.HI/c1-3-25(4-2)22(23)24-16-15-20-12-8-14-21(18-20)26-17-9-13-19-10-6-5-7-11-19;/h5-8,10-12,14,18H,3-4,9,13,15-17H2,1-2H3,(H2,23,24);1H
InChIKeyUHPBLUQFXPYOOF-UHFFFAOYSA-N
XLogP4.52
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.42
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

1,1-diethyl-2-(2-phenylethyl)guanidine
CID 100672996
1,1-diethyl-2-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide
CID 75534622
1,1-diethyl-2-[2-(3-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111057847
2-[2-(3-chlorophenoxy)ethyl]-1,1-diethylguanidine;hydroiodide
CID 111071432
1-cyclopropyl-1-methyl-2-[2-(3-propoxyphenyl)ethyl]guanidine;hydroiodide
CID 110031702
1,1-diethyl-2-[(3-phenoxyphenyl)methyl]guanidine
CID 111069350
1,1-diethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111026358
2-[4-(3-phenylmethoxyphenyl)butyl]guanidine
CID 158768740
2-[2-(3,5-dimethylphenoxy)ethyl]-1,1-diethylguanidine;hydroiodide
CID 111078524
2-[3-[benzyl(methyl)amino]propyl]-1,1-diethylguanidine;hydroiodide
CID 111035010
1,1-diethyl-2-[3-(4-fluorophenoxy)propyl]guanidine
CID 111088233
2-[2-(3-bromo-4-fluorophenyl)ethyl]-1,1-diethylguanidine;hydroiodide
CID 111076008

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-2-[2-[3-(3-phenylpropoxy)phenyl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1,1-diethyl-2-[2-[3-(3-phenylpropoxy)phenyl]ethyl]guanidine;hydroiodide (CID 111807463) is 1,1-diethyl-2-[2-[3-(3-phenylpropoxy)phenyl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1,1-diethyl-2-[2-[3-(3-phenylpropoxy)phenyl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1,1-diethyl-2-[2-[3-(3-phenylpropoxy)phenyl]ethyl]guanidine;hydroiodide is CCN(CC)/C(N)=N/CCc1cccc(OCCCc2ccccc2)c1.I.
What is the InChIKey of 1,1-diethyl-2-[2-[3-(3-phenylpropoxy)phenyl]ethyl]guanidine;hydroiodide?
The InChIKey is UHPBLUQFXPYOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O.HI/c1-3-25(4-2)22(23)24-16-15-20-12-8-14-21(18-20)26-17-9-13-19-10-6-5-7-11-19;/h5-8,10-12,14,18H,3-4,9,13,15-17H2,1-2H3,(H2,23,24);1H.
What are the key properties of 1,1-diethyl-2-[2-[3-(3-phenylpropoxy)phenyl]ethyl]guanidine;hydroiodide?
1,1-diethyl-2-[2-[3-(3-phenylpropoxy)phenyl]ethyl]guanidine;hydroiodide has a molecular weight of 481.42 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-2-[2-[3-(3-phenylpropoxy)phenyl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111807463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).