1-[2-(3,5-dimethylphenoxy)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide

C18H31IN4O — CID 111078550

IUPAC1-[2-(3,5-dimethylphenoxy)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN1CCCC1C/N=C(\N)NCCOc1cc(C)cc(C)c1.I
InChIInChI=1S/C18H30N4O.HI/c1-4-22-8-5-6-16(22)13-21-18(19)20-7-9-23-17-11-14(2)10-15(3)12-17;/h10-12,16H,4-9,13H2,1-3H3,(H3,19,20,21);1H
InChIKeySORSWKDTEFWMIZ-UHFFFAOYSA-N
MW446.38 g/mol
LogP2.69
Rot. Bonds7

About 1-[2-(3,5-dimethylphenoxy)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide

1-[2-(3,5-dimethylphenoxy)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111078550) has the molecular formula C18H31IN4O and a molecular weight of 446.38 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenoxy)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenoxy)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
PubChem CID111078550
Molecular FormulaC18H31IN4O
Molecular Weight446.38 g/mol
Exact Mass446.15
IUPAC Name1-[2-(3,5-dimethylphenoxy)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN1CCCC1C/N=C(\N)NCCOc1cc(C)cc(C)c1.I
InChIInChI=1S/C18H30N4O.HI/c1-4-22-8-5-6-16(22)13-21-18(19)20-7-9-23-17-11-14(2)10-15(3)12-17;/h10-12,16H,4-9,13H2,1-3H3,(H3,19,20,21);1H
InChIKeySORSWKDTEFWMIZ-UHFFFAOYSA-N
XLogP2.69
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 52.69
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

2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(4-methylphenoxy)butyl]guanidine
CID 111060809
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(3-methoxyphenoxy)propyl]guanidine
CID 111816964
1-[2-(4-butoxyphenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111049741
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111817265
1-(3,5-dimethylphenyl)-2-[(1-ethylpiperidin-2-yl)methyl]guanidine
CID 111803508
1-[2-(3,5-dichlorophenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111083811
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111043801
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(oxan-4-yloxy)propyl]guanidine
CID 111819480
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111063441
1-[2-(azepan-1-yl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111057037
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111025162
1-[2-(4-ethylphenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111802716

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (CID 111078550) is 1-[2-(3,5-dimethylphenoxy)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,5-dimethylphenoxy)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,5-dimethylphenoxy)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is CCN1CCCC1C/N=C(\N)NCCOc1cc(C)cc(C)c1.I.
What is the InChIKey of 1-[2-(3,5-dimethylphenoxy)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is SORSWKDTEFWMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O.HI/c1-4-22-8-5-6-16(22)13-21-18(19)20-7-9-23-17-11-14(2)10-15(3)12-17;/h10-12,16H,4-9,13H2,1-3H3,(H3,19,20,21);1H.
What are the key properties of 1-[2-(3,5-dimethylphenoxy)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
1-[2-(3,5-dimethylphenoxy)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 446.38 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenoxy)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111078550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).