1-(3,5-dimethylphenyl)-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide

C21H30IN3O — CID 111068931

IUPAC1-(3,5-dimethylphenyl)-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/CCCCOCCc2ccccc2)c1.I
InChIInChI=1S/C21H29N3O.HI/c1-17-14-18(2)16-20(15-17)24-21(22)23-11-6-7-12-25-13-10-19-8-4-3-5-9-19;/h3-5,8-9,14-16H,6-7,10-13H2,1-2H3,(H3,22,23,24);1H
InChIKeyULKPTVVVHFSSOI-UHFFFAOYSA-N
MW467.40 g/mol
LogP4.69
Rot. Bonds9

About 1-(3,5-dimethylphenyl)-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide

1-(3,5-dimethylphenyl)-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide (PubChem CID 111068931) has the molecular formula C21H30IN3O and a molecular weight of 467.40 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
PubChem CID111068931
Molecular FormulaC21H30IN3O
Molecular Weight467.40 g/mol
Exact Mass467.14
IUPAC Name1-(3,5-dimethylphenyl)-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/CCCCOCCc2ccccc2)c1.I
InChIInChI=1S/C21H29N3O.HI/c1-17-14-18(2)16-20(15-17)24-21(22)23-11-6-7-12-25-13-10-19-8-4-3-5-9-19;/h3-5,8-9,14-16H,6-7,10-13H2,1-2H3,(H3,22,23,24);1H
InChIKeyULKPTVVVHFSSOI-UHFFFAOYSA-N
XLogP4.69
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 54.69
H-Bond Donors ≤ 52
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

2-[3-(2-phenylethoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111074342
1-(3,5-dimethylphenyl)-2-[4-(4-fluorophenoxy)butyl]guanidine;hydroiodide
CID 111037157
1-(3-methylphenyl)-2-(2-phenylethyl)guanidine;hydroiodide
CID 111022869
2-(2-benzylsulfinylethyl)-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111807837
2-[3-(benzenesulfonyl)propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111085304
1-(3-ethylphenyl)-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide
CID 110018549
1-phenyl-2-(3-phenylpropyl)guanidine
CID 62362092
1-(3,5-dimethylphenyl)-2-(6-methylsulfanylhexyl)guanidine;hydroiodide
CID 110032052
2-[2-(4-chlorophenyl)ethyl]-1-(3,5-dimethylphenyl)guanidine
CID 111024765
methyl 5-[[amino-(3,5-dimethylanilino)methylidene]amino]pentanoate
CID 111086101
2-(3-cyclopentyloxypropyl)-1-(3,5-dimethylphenyl)guanidine
CID 111089975
1-(3-methylphenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111057658

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide (CID 111068931) is 1-(3,5-dimethylphenyl)-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide is Cc1cc(C)cc(N/C(N)=N/CCCCOCCc2ccccc2)c1.I.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide?
The InChIKey is ULKPTVVVHFSSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O.HI/c1-17-14-18(2)16-20(15-17)24-21(22)23-11-6-7-12-25-13-10-19-8-4-3-5-9-19;/h3-5,8-9,14-16H,6-7,10-13H2,1-2H3,(H3,22,23,24);1H.
What are the key properties of 1-(3,5-dimethylphenyl)-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide?
1-(3,5-dimethylphenyl)-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide has a molecular weight of 467.40 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111068931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).