1-(3,3-diphenylpropyl)-3-ethyl-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide

C22H27IN4O — CID 111964544

IUPAC1-(3,3-diphenylpropyl)-3-ethyl-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccon1)NCCC(c1ccccc1)c1ccccc1.I
InChIInChI=1S/C22H26N4O.HI/c1-2-23-22(25-17-20-14-16-27-26-20)24-15-13-21(18-9-5-3-6-10-18)19-11-7-4-8-12-19;/h3-12,14,16,21H,2,13,15,17H2,1H3,(H2,23,24,25);1H
InChIKeyROMQZRRAFVQKKZ-UHFFFAOYSA-N
MW490.39 g/mol
LogP4.57
Rot. Bonds8

About 1-(3,3-diphenylpropyl)-3-ethyl-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide

1-(3,3-diphenylpropyl)-3-ethyl-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111964544) has the molecular formula C22H27IN4O and a molecular weight of 490.39 g/mol. Its IUPAC name is 1-(3,3-diphenylpropyl)-3-ethyl-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,3-diphenylpropyl)-3-ethyl-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
PubChem CID111964544
Molecular FormulaC22H27IN4O
Molecular Weight490.39 g/mol
Exact Mass490.12
IUPAC Name1-(3,3-diphenylpropyl)-3-ethyl-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccon1)NCCC(c1ccccc1)c1ccccc1.I
InChIInChI=1S/C22H26N4O.HI/c1-2-23-22(25-17-20-14-16-27-26-20)24-15-13-21(18-9-5-3-6-10-18)19-11-7-4-8-12-19;/h3-12,14,16,21H,2,13,15,17H2,1H3,(H2,23,24,25);1H
InChIKeyROMQZRRAFVQKKZ-UHFFFAOYSA-N
XLogP4.57
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 54.57
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-(diethylamino)-2-phenylethyl]-3-ethyl-2-(1,2-oxazol-3-ylmethyl)guanidine
CID 111964105
1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-pentylguanidine
CID 111964181
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 111965040
1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111964887
1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
CID 111979960
1-(3,3-diphenylpropyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111233679
1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111964977
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 111965164
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(1,2-oxazol-3-ylmethyl)guanidine
CID 111964275
1-(3,3-diphenylpropyl)-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782932
1-(3,3-diphenylpropyl)-3-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111513002
1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 109470185

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diphenylpropyl)-3-ethyl-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-(3,3-diphenylpropyl)-3-ethyl-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide (CID 111964544) is 1-(3,3-diphenylpropyl)-3-ethyl-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3,3-diphenylpropyl)-3-ethyl-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3,3-diphenylpropyl)-3-ethyl-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccon1)NCCC(c1ccccc1)c1ccccc1.I.
What is the InChIKey of 1-(3,3-diphenylpropyl)-3-ethyl-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is ROMQZRRAFVQKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O.HI/c1-2-23-22(25-17-20-14-16-27-26-20)24-15-13-21(18-9-5-3-6-10-18)19-11-7-4-8-12-19;/h3-12,14,16,21H,2,13,15,17H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-(3,3-diphenylpropyl)-3-ethyl-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide?
1-(3,3-diphenylpropyl)-3-ethyl-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 490.39 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diphenylpropyl)-3-ethyl-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111964544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).