2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide

C21H37IN4O2 — CID 111387408

IUPAC2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(O)c(OCC)c1)NCCCN1CCC(C)CC1.I
InChIInChI=1S/C21H36N4O2.HI/c1-4-22-21(23-11-6-12-25-13-9-17(3)10-14-25)24-16-18-7-8-19(26)20(15-18)27-5-2;/h7-8,15,17,26H,4-6,9-14,16H2,1-3H3,(H2,22,23,24);1H
InChIKeyWIKIQWNHMZUHMA-UHFFFAOYSA-N
MW504.46 g/mol
LogP3.59
Rot. Bonds9

About 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide

2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111387408) has the molecular formula C21H37IN4O2 and a molecular weight of 504.46 g/mol. Its IUPAC name is 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111387408
Molecular FormulaC21H37IN4O2
Molecular Weight504.46 g/mol
Exact Mass504.20
IUPAC Name2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(O)c(OCC)c1)NCCCN1CCC(C)CC1.I
InChIInChI=1S/C21H36N4O2.HI/c1-4-22-21(23-11-6-12-25-13-9-17(3)10-14-25)24-16-18-7-8-19(26)20(15-18)27-5-2;/h7-8,15,17,26H,4-6,9-14,16H2,1-3H3,(H2,22,23,24);1H
InChIKeyWIKIQWNHMZUHMA-UHFFFAOYSA-N
XLogP3.59
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.46
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[3-(azepan-1-yl)propyl]-2-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-ethylguanidine
CID 111325016
2-[(2-ethoxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111386806
1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111387231
N'-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethyl-4-methylpiperidine-1-carboximidamide
CID 111211097
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111767896
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111387033
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111767897
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111388110
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111387229
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111214260
1-[1-(cyclohexylmethyl)piperidin-4-yl]-2-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111993696
2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387059

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (CID 111387408) is 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(O)c(OCC)c1)NCCCN1CCC(C)CC1.I.
What is the InChIKey of 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is WIKIQWNHMZUHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2.HI/c1-4-22-21(23-11-6-12-25-13-9-17(3)10-14-25)24-16-18-7-8-19(26)20(15-18)27-5-2;/h7-8,15,17,26H,4-6,9-14,16H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 504.46 g/mol, XLogP of 3.59, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111387408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).