1-(2,2-diphenylethyl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide

C25H30IN3O — CID 111357155

IUPAC1-(2,2-diphenylethyl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CO)NCC(c1ccccc1)c1ccccc1.I
InChIInChI=1S/C25H29N3O.HI/c1-2-26-25(27-17-22-15-9-10-16-23(22)19-29)28-18-24(20-11-5-3-6-12-20)21-13-7-4-8-14-21;/h3-16,24,29H,2,17-19H2,1H3,(H2,26,27,28);1H
InChIKeyOUGFGNBFPXLOQA-UHFFFAOYSA-N
MW515.44 g/mol
LogP4.68
Rot. Bonds8

About 1-(2,2-diphenylethyl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide

1-(2,2-diphenylethyl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111357155) has the molecular formula C25H30IN3O and a molecular weight of 515.44 g/mol. Its IUPAC name is 1-(2,2-diphenylethyl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,2-diphenylethyl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111357155
Molecular FormulaC25H30IN3O
Molecular Weight515.44 g/mol
Exact Mass515.14
IUPAC Name1-(2,2-diphenylethyl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CO)NCC(c1ccccc1)c1ccccc1.I
InChIInChI=1S/C25H29N3O.HI/c1-2-26-25(27-17-22-15-9-10-16-23(22)19-29)28-18-24(20-11-5-3-6-12-20)21-13-7-4-8-14-21;/h3-16,24,29H,2,17-19H2,1H3,(H2,26,27,28);1H
InChIKeyOUGFGNBFPXLOQA-UHFFFAOYSA-N
XLogP4.68
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.44
LogP ≤ 54.68
H-Bond Donors ≤ 53
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-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326789
2-benzyl-1-ethyl-3-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 110955032
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(2-methoxyphenyl)methyl]guanidine
CID 109409917
1-(2,2-diphenylethyl)-3-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111357122
1-(2,2-diphenylethyl)-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111357000
4-[[[(2,2-diphenylethylamino)-(ethylamino)methylidene]amino]methyl]benzamide
CID 111356892
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 109410966
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 111197280
1-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110971373
1-cyclohexyl-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110959406
2-(2,2-diphenylethyl)-1,3-diethylguanidine
CID 110924816
1-ethyl-3-(2-methylpropyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111179235

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diphenylethyl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,2-diphenylethyl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111357155) is 1-(2,2-diphenylethyl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,2-diphenylethyl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,2-diphenylethyl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CO)NCC(c1ccccc1)c1ccccc1.I.
What is the InChIKey of 1-(2,2-diphenylethyl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is OUGFGNBFPXLOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O.HI/c1-2-26-25(27-17-22-15-9-10-16-23(22)19-29)28-18-24(20-11-5-3-6-12-20)21-13-7-4-8-14-21;/h3-16,24,29H,2,17-19H2,1H3,(H2,26,27,28);1H.
What are the key properties of 1-(2,2-diphenylethyl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide?
1-(2,2-diphenylethyl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 515.44 g/mol, XLogP of 4.68, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diphenylethyl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111357155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).