1-benzyl-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide

C24H28IN3O — CID 110952393

IUPAC1-benzyl-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1)NCc1cccc(COCc2ccccc2)c1.I
InChIInChI=1S/C24H27N3O.HI/c1-25-24(26-16-20-9-4-2-5-10-20)27-17-22-13-8-14-23(15-22)19-28-18-21-11-6-3-7-12-21;/h2-15H,16-19H2,1H3,(H2,25,26,27);1H
InChIKeySJRXDSIBKGVWAI-UHFFFAOYSA-N
MW501.41 g/mol
LogP4.89
Rot. Bonds8

About 1-benzyl-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide

1-benzyl-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 110952393) has the molecular formula C24H28IN3O and a molecular weight of 501.41 g/mol. Its IUPAC name is 1-benzyl-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID110952393
Molecular FormulaC24H28IN3O
Molecular Weight501.41 g/mol
Exact Mass501.13
IUPAC Name1-benzyl-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1)NCc1cccc(COCc2ccccc2)c1.I
InChIInChI=1S/C24H27N3O.HI/c1-25-24(26-16-20-9-4-2-5-10-20)27-17-22-13-8-14-23(15-22)19-28-18-21-11-6-3-7-12-21;/h2-15H,16-19H2,1H3,(H2,25,26,27);1H
InChIKeySJRXDSIBKGVWAI-UHFFFAOYSA-N
XLogP4.89
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.41
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(4-methoxyphenyl)methyl]-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111181806
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111249404
1-benzyl-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 110952404
1-(3-methoxypropyl)-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 110973519
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 111844240
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111878822
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 111693150
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857914
2-methyl-1-(2-methylsulfanylethyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111344812
2-methyl-1-[[3-(phenylmethoxymethyl)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616033
2-methyl-1-[[3-(phenylmethoxymethyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013477
1-benzyl-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 110954919

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-benzyl-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 110952393) is 1-benzyl-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-benzyl-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccccc1)NCc1cccc(COCc2ccccc2)c1.I.
What is the InChIKey of 1-benzyl-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is SJRXDSIBKGVWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O.HI/c1-25-24(26-16-20-9-4-2-5-10-20)27-17-22-13-8-14-23(15-22)19-28-18-21-11-6-3-7-12-21;/h2-15H,16-19H2,1H3,(H2,25,26,27);1H.
What are the key properties of 1-benzyl-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
1-benzyl-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 501.41 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110952393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).