2-methyl-1-[(2-phenylmethoxyphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

C23H27IN4O — CID 111193897

IUPAC2-methyl-1-[(2-phenylmethoxyphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccn1)NCc1ccccc1OCc1ccccc1.I
InChIInChI=1S/C23H26N4O.HI/c1-24-23(26-16-14-21-12-7-8-15-25-21)27-17-20-11-5-6-13-22(20)28-18-19-9-3-2-4-10-19;/h2-13,15H,14,16-18H2,1H3,(H2,24,26,27);1H
InChIKeyLMCUUFFGHBHPRU-UHFFFAOYSA-N
MW502.40 g/mol
LogP4.19
Rot. Bonds8

About 2-methyl-1-[(2-phenylmethoxyphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

2-methyl-1-[(2-phenylmethoxyphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111193897) has the molecular formula C23H27IN4O and a molecular weight of 502.40 g/mol. Its IUPAC name is 2-methyl-1-[(2-phenylmethoxyphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(2-phenylmethoxyphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
PubChem CID111193897
Molecular FormulaC23H27IN4O
Molecular Weight502.40 g/mol
Exact Mass502.12
IUPAC Name2-methyl-1-[(2-phenylmethoxyphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccn1)NCc1ccccc1OCc1ccccc1.I
InChIInChI=1S/C23H26N4O.HI/c1-24-23(26-16-14-21-12-7-8-15-25-21)27-17-20-11-5-6-13-22(20)28-18-19-9-3-2-4-10-19;/h2-13,15H,14,16-18H2,1H3,(H2,24,26,27);1H
InChIKeyLMCUUFFGHBHPRU-UHFFFAOYSA-N
XLogP4.19
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.40
LogP ≤ 54.19
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

2-methyl-1-[[2-(phenylmethoxymethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191631
2-methyl-1-(2-pyridin-2-ylethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111193116
2-methyl-1-[(2-methylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191363
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111340282
2-methyl-1-(naphthalen-1-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111192120
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111880364
2-methyl-1-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191111
2-methyl-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193635
1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111194054
2-methyl-1-(2-pyridin-2-ylethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111193960
1-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111762450
N,N-dimethyl-3-[2-[[N'-methyl-N-[(2-phenylmethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111668515

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-phenylmethoxyphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(2-phenylmethoxyphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111193897) is 2-methyl-1-[(2-phenylmethoxyphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(2-phenylmethoxyphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(2-phenylmethoxyphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is C/N=C(\NCCc1ccccn1)NCc1ccccc1OCc1ccccc1.I.
What is the InChIKey of 2-methyl-1-[(2-phenylmethoxyphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The InChIKey is LMCUUFFGHBHPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O.HI/c1-24-23(26-16-14-21-12-7-8-15-25-21)27-17-20-11-5-6-13-22(20)28-18-19-9-3-2-4-10-19;/h2-13,15H,14,16-18H2,1H3,(H2,24,26,27);1H.
What are the key properties of 2-methyl-1-[(2-phenylmethoxyphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
2-methyl-1-[(2-phenylmethoxyphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 502.40 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-phenylmethoxyphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111193897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).