1-(3,3-diphenylpropyl)-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide

C24H34IN3O2 — CID 111233800

IUPAC1-(3,3-diphenylpropyl)-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(O)CCOCC1)NCCC(c1ccccc1)c1ccccc1.I
InChIInChI=1S/C24H33N3O2.HI/c1-2-25-23(27-19-24(28)14-17-29-18-15-24)26-16-13-22(20-9-5-3-6-10-20)21-11-7-4-8-12-21;/h3-12,22,28H,2,13-19H2,1H3,(H2,25,26,27);1H
InChIKeyCPEUXSFUORNQFX-UHFFFAOYSA-N
MW523.46 g/mol
LogP3.92
Rot. Bonds8

About 1-(3,3-diphenylpropyl)-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide

1-(3,3-diphenylpropyl)-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111233800) has the molecular formula C24H34IN3O2 and a molecular weight of 523.46 g/mol. Its IUPAC name is 1-(3,3-diphenylpropyl)-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,3-diphenylpropyl)-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide
PubChem CID111233800
Molecular FormulaC24H34IN3O2
Molecular Weight523.46 g/mol
Exact Mass523.17
IUPAC Name1-(3,3-diphenylpropyl)-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(O)CCOCC1)NCCC(c1ccccc1)c1ccccc1.I
InChIInChI=1S/C24H33N3O2.HI/c1-2-25-23(27-19-24(28)14-17-29-18-15-24)26-16-13-22(20-9-5-3-6-10-20)21-11-7-4-8-12-21;/h3-12,22,28H,2,13-19H2,1H3,(H2,25,26,27);1H
InChIKeyCPEUXSFUORNQFX-UHFFFAOYSA-N
XLogP3.92
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.46
LogP ≤ 53.92
H-Bond Donors ≤ 53
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-butyl-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide
CID 111152333
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide
CID 111230242
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine
CID 111197048
1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide
CID 111319647
1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-[1-(2-methylphenyl)ethyl]guanidine
CID 111322060
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
CID 111665080
1-ethyl-3-(2-methoxyethyl)-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111825925
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide
CID 111378196
1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981184
1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111834156
1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111827584
2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111785056

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diphenylpropyl)-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,3-diphenylpropyl)-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide (CID 111233800) is 1-(3,3-diphenylpropyl)-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,3-diphenylpropyl)-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,3-diphenylpropyl)-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(O)CCOCC1)NCCC(c1ccccc1)c1ccccc1.I.
What is the InChIKey of 1-(3,3-diphenylpropyl)-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is CPEUXSFUORNQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O2.HI/c1-2-25-23(27-19-24(28)14-17-29-18-15-24)26-16-13-22(20-9-5-3-6-10-20)21-11-7-4-8-12-21;/h3-12,22,28H,2,13-19H2,1H3,(H2,25,26,27);1H.
What are the key properties of 1-(3,3-diphenylpropyl)-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide?
1-(3,3-diphenylpropyl)-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 523.46 g/mol, XLogP of 3.92, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diphenylpropyl)-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111233800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).