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

C19H33IN4O — CID 111766072

IUPAC1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCN(C)C1)NCCc1ccccc1OC.I
InChIInChI=1S/C19H32N4O.HI/c1-4-20-19(22-14-16-8-7-13-23(2)15-16)21-12-11-17-9-5-6-10-18(17)24-3;/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyYSNVLCCKGLKXIM-UHFFFAOYSA-N
MW460.40 g/mol
LogP2.75
Rot. Bonds7

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

1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111766072) has the molecular formula C19H33IN4O and a molecular weight of 460.40 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID111766072
Molecular FormulaC19H33IN4O
Molecular Weight460.40 g/mol
Exact Mass460.17
IUPAC Name1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCN(C)C1)NCCc1ccccc1OC.I
InChIInChI=1S/C19H32N4O.HI/c1-4-20-19(22-14-16-8-7-13-23(2)15-16)21-12-11-17-9-5-6-10-18(17)24-3;/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyYSNVLCCKGLKXIM-UHFFFAOYSA-N
XLogP2.75
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 52.75
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-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111338846
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111340926
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111340442
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 111340741
1-ethyl-2-[(1-methylpiperidin-3-yl)methyl]-3-(2-phenoxyethyl)guanidine
CID 111759897
1-ethyl-2-[(1-methylpiperidin-3-yl)methyl]-3-propylguanidine;hydroiodide
CID 111763460
2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111766082
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111340901
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111388968
1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111765687
2-(2-butoxyethyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111339946
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111339086

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide (CID 111766072) is 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCCN(C)C1)NCCc1ccccc1OC.I.
What is the InChIKey of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is YSNVLCCKGLKXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O.HI/c1-4-20-19(22-14-16-8-7-13-23(2)15-16)21-12-11-17-9-5-6-10-18(17)24-3;/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 460.40 g/mol, XLogP of 2.75, 7 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-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111766072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).