1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide

C24H29IN4O2 — CID 111340282

IUPAC1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1OC)NCc1cccnc1OCc1ccccc1.I
InChIInChI=1S/C24H28N4O2.HI/c1-25-24(27-16-14-20-11-6-7-13-22(20)29-2)28-17-21-12-8-15-26-23(21)30-18-19-9-4-3-5-10-19;/h3-13,15H,14,16-18H2,1-2H3,(H2,25,27,28);1H
InChIKeyMZLLGZAZXXILJL-UHFFFAOYSA-N
MW532.43 g/mol
LogP4.19
Rot. Bonds9

About 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide

1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111340282) has the molecular formula C24H29IN4O2 and a molecular weight of 532.43 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111340282
Molecular FormulaC24H29IN4O2
Molecular Weight532.43 g/mol
Exact Mass532.13
IUPAC Name1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1OC)NCc1cccnc1OCc1ccccc1.I
InChIInChI=1S/C24H28N4O2.HI/c1-25-24(27-16-14-20-11-6-7-13-22(20)29-2)28-17-21-12-8-15-26-23(21)30-18-19-9-4-3-5-10-19;/h3-13,15H,14,16-18H2,1-2H3,(H2,25,27,28);1H
InChIKeyMZLLGZAZXXILJL-UHFFFAOYSA-N
XLogP4.19
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.43
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethoxy-3-pyridinyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111340287
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111170124
1-(2-methoxyethyl)-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 110939179
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111880364
2-methyl-1-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350683
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 110995286
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134970
1-[(2-ethoxy-3-pyridinyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216677
2-methyl-1-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863429
2-methyl-1-[(2-phenylmethoxyphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193897
2-methyl-1-[(4-methylphenyl)methyl]-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 111245303
1-(3-ethoxypropyl)-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 111224801

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111340282) is 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide is C/N=C(\NCCc1ccccc1OC)NCc1cccnc1OCc1ccccc1.I.
What is the InChIKey of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is MZLLGZAZXXILJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2.HI/c1-25-24(27-16-14-20-11-6-7-13-22(20)29-2)28-17-21-12-8-15-26-23(21)30-18-19-9-4-3-5-10-19;/h3-13,15H,14,16-18H2,1-2H3,(H2,25,27,28);1H.
What are the key properties of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 532.43 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111340282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).