1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide

C20H35IN4O — CID 111783758

IUPAC1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
SMILESCCN1CCC(CCN/C(=N/C)NCCOc2ccc(C)cc2)CC1.I
InChIInChI=1S/C20H34N4O.HI/c1-4-24-14-10-18(11-15-24)9-12-22-20(21-3)23-13-16-25-19-7-5-17(2)6-8-19;/h5-8,18H,4,9-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyXSIITUJDKWUOFF-UHFFFAOYSA-N
MW474.43 g/mol
LogP3.28
Rot. Bonds8

About 1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide

1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide (PubChem CID 111783758) has the molecular formula C20H35IN4O and a molecular weight of 474.43 g/mol. Its IUPAC name is 1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
PubChem CID111783758
Molecular FormulaC20H35IN4O
Molecular Weight474.43 g/mol
Exact Mass474.19
IUPAC Name1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
SMILESCCN1CCC(CCN/C(=N/C)NCCOc2ccc(C)cc2)CC1.I
InChIInChI=1S/C20H34N4O.HI/c1-4-24-14-10-18(11-15-24)9-12-22-20(21-3)23-13-16-25-19-7-5-17(2)6-8-19;/h5-8,18H,4,9-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyXSIITUJDKWUOFF-UHFFFAOYSA-N
XLogP3.28
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 53.28
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-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111277545
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277134
1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111779329
1-benzyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111779132
1-butyl-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111149459
1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111786266
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111277341
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 111390854
1-ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111787423
2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(3-phenoxypropyl)guanidine
CID 111418107
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111499478
1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109462047

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide (CID 111783758) is 1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide is CCN1CCC(CCN/C(=N/C)NCCOc2ccc(C)cc2)CC1.I.
What is the InChIKey of 1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
The InChIKey is XSIITUJDKWUOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O.HI/c1-4-24-14-10-18(11-15-24)9-12-22-20(21-3)23-13-16-25-19-7-5-17(2)6-8-19;/h5-8,18H,4,9-16H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 474.43 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111783758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).