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

C20H35IN4O — CID 111340926

IUPAC1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCC1CCN(C)CC1)NCCc1ccccc1OC.I
InChIInChI=1S/C20H34N4O.HI/c1-4-21-20(22-13-9-17-11-15-24(2)16-12-17)23-14-10-18-7-5-6-8-19(18)25-3;/h5-8,17H,4,9-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyCQVJJMLPDNMFSF-UHFFFAOYSA-N
MW474.43 g/mol
LogP3.14
Rot. Bonds8

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

1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111340926) has the molecular formula C20H35IN4O and a molecular weight of 474.43 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111340926
Molecular FormulaC20H35IN4O
Molecular Weight474.43 g/mol
Exact Mass474.19
IUPAC Name1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCC1CCN(C)CC1)NCCc1ccccc1OC.I
InChIInChI=1S/C20H34N4O.HI/c1-4-21-20(22-13-9-17-11-15-24(2)16-12-17)23-14-10-18-7-5-6-8-19(18)25-3;/h5-8,17H,4,9-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyCQVJJMLPDNMFSF-UHFFFAOYSA-N
XLogP3.14
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 ≤ 53.14
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-(2-methoxyphenyl)ethyl]-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111968855
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111766072
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111339978
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
CID 111282651
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111338846
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111340239
2-(2-butoxyethyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111339946
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 110972505
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111339086
2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111340250
1,3-diethyl-2-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 110913747
1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
CID 111690421

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide (CID 111340926) is 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCC1CCN(C)CC1)NCCc1ccccc1OC.I.
What is the InChIKey of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is CQVJJMLPDNMFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O.HI/c1-4-21-20(22-13-9-17-11-15-24(2)16-12-17)23-14-10-18-7-5-6-8-19(18)25-3;/h5-8,17H,4,9-16H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide?
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 474.43 g/mol, XLogP of 3.14, 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-(2-methoxyphenyl)ethyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111340926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).