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

C19H33IN4O — CID 111340304

IUPAC1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccccc1OC)NCCN1CCCCC1C.I
InChIInChI=1S/C19H32N4O.HI/c1-16-8-6-7-14-23(16)15-13-22-19(20-2)21-12-11-17-9-4-5-10-18(17)24-3;/h4-5,9-10,16H,6-8,11-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyVJYANMRYKJLXCL-UHFFFAOYSA-N
MW460.40 g/mol
LogP2.90
Rot. Bonds7

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

1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 111340304) has the molecular formula C19H33IN4O and a molecular weight of 460.40 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
PubChem CID111340304
Molecular FormulaC19H33IN4O
Molecular Weight460.40 g/mol
Exact Mass460.17
IUPAC Name1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccccc1OC)NCCN1CCCCC1C.I
InChIInChI=1S/C19H32N4O.HI/c1-16-8-6-7-14-23(16)15-13-22-19(20-2)21-12-11-17-9-4-5-10-18(17)24-3;/h4-5,9-10,16H,6-8,11-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyVJYANMRYKJLXCL-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
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-[(2-methoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111215431
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine
CID 111171361
2-methyl-1-[2-(2-methylpiperidin-1-yl)ethyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556045
1-[3-(azepan-1-yl)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111325522
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111213592
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111355769
1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111838400
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111340516
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111340901
1-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111371076
1-[2-(2-methoxyphenyl)ethyl]-2-methylpyrrolidine
CID 75030496
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135998

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide (CID 111340304) is 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide is C/N=C(/NCCc1ccccc1OC)NCCN1CCCCC1C.I.
What is the InChIKey of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
The InChIKey is VJYANMRYKJLXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O.HI/c1-16-8-6-7-14-23(16)15-13-22-19(20-2)21-12-11-17-9-4-5-10-18(17)24-3;/h4-5,9-10,16H,6-8,11-15H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 460.40 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111340304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).