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

C20H35IN4O — CID 111781787

IUPAC1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCCC1CCN(CC)CC1.I
InChIInChI=1S/C20H34N4O.HI/c1-4-21-20(23-16-18-6-8-19(25-3)9-7-18)22-13-10-17-11-14-24(5-2)15-12-17;/h6-9,17H,4-5,10-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyOHEQXURWSASDCZ-UHFFFAOYSA-N
MW474.43 g/mol
LogP3.49
Rot. Bonds8

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

1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111781787) has the molecular formula C20H35IN4O and a molecular weight of 474.43 g/mol. Its IUPAC name is 1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111781787
Molecular FormulaC20H35IN4O
Molecular Weight474.43 g/mol
Exact Mass474.19
IUPAC Name1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCCC1CCN(CC)CC1.I
InChIInChI=1S/C20H34N4O.HI/c1-4-21-20(23-16-18-6-8-19(25-3)9-7-18)22-13-10-17-11-14-24(5-2)15-12-17;/h6-9,17H,4-5,10-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyOHEQXURWSASDCZ-UHFFFAOYSA-N
XLogP3.49
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 ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111783136
1-ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111781405
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111183629
1-ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111787423
1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine
CID 111782536
1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111183271
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 111986014
1-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111169571
1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111783663
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111181682
N-[2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111181274
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111968431

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111781787) is 1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)cc1)NCCC1CCN(CC)CC1.I.
What is the InChIKey of 1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is OHEQXURWSASDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O.HI/c1-4-21-20(23-16-18-6-8-19(25-3)9-7-18)22-13-10-17-11-14-24(5-2)15-12-17;/h6-9,17H,4-5,10-16H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 474.43 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111781787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).