1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-hydroxy-2,3-diphenylpropyl)guanidine;hydroiodide

C25H28IN3O2 — CID 111821956

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-hydroxy-2,3-diphenylpropyl)guanidine;hydroiodide
SMILESI.N/C(=N\CC(O)(Cc1ccccc1)c1ccccc1)NC1CCOc2ccccc21
InChIInChI=1S/C25H27N3O2.HI/c26-24(28-22-15-16-30-23-14-8-7-13-21(22)23)27-18-25(29,20-11-5-2-6-12-20)17-19-9-3-1-4-10-19;/h1-14,22,29H,15-18H2,(H3,26,27,28);1H
InChIKeyQFKMTIUBZRJPOK-UHFFFAOYSA-N
MW529.42 g/mol
LogP4.16
Rot. Bonds6

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-hydroxy-2,3-diphenylpropyl)guanidine;hydroiodide

1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-hydroxy-2,3-diphenylpropyl)guanidine;hydroiodide (PubChem CID 111821956) has the molecular formula C25H28IN3O2 and a molecular weight of 529.42 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-hydroxy-2,3-diphenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-hydroxy-2,3-diphenylpropyl)guanidine;hydroiodide
PubChem CID111821956
Molecular FormulaC25H28IN3O2
Molecular Weight529.42 g/mol
Exact Mass529.12
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-hydroxy-2,3-diphenylpropyl)guanidine;hydroiodide
SMILESI.N/C(=N\CC(O)(Cc1ccccc1)c1ccccc1)NC1CCOc2ccccc21
InChIInChI=1S/C25H27N3O2.HI/c26-24(28-22-15-16-30-23-14-8-7-13-21(22)23)27-18-25(29,20-11-5-2-6-12-20)17-19-9-3-1-4-10-19;/h1-14,22,29H,15-18H2,(H3,26,27,28);1H
InChIKeyQFKMTIUBZRJPOK-UHFFFAOYSA-N
XLogP4.16
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.42
LogP ≤ 54.16
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-(3,4-dihydro-2H-chromen-4-yl)-2-(2-hydroxy-2,3-diphenylpropyl)guanidine
CID 111821957
1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111598897
2-[2-(4-chlorophenyl)-2-methylpropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111599305
2-(2-chloroprop-2-enyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 119147890
1-(3,4-dihydro-2H-chromen-4-yl)-2-(3-methyl-3-phenylbutyl)guanidine;hydrobromide
CID 155949639
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-methyl-2-(4-methylphenyl)propyl]guanidine
CID 111600276
1-(3,4-dihydro-2H-chromen-4-yl)-2-propylguanidine;hydroiodide
CID 75418867
2-(2-cyclobutyl-2-methylpropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 122097645
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-phenylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 120662503
1-(3,4-dihydro-2H-chromen-4-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 119146600
2-[2-(3-chlorophenyl)-2-methylpropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 111599802
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111597519

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-hydroxy-2,3-diphenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-hydroxy-2,3-diphenylpropyl)guanidine;hydroiodide (CID 111821956) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-hydroxy-2,3-diphenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-hydroxy-2,3-diphenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-hydroxy-2,3-diphenylpropyl)guanidine;hydroiodide is I.N/C(=N\CC(O)(Cc1ccccc1)c1ccccc1)NC1CCOc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-hydroxy-2,3-diphenylpropyl)guanidine;hydroiodide?
The InChIKey is QFKMTIUBZRJPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2.HI/c26-24(28-22-15-16-30-23-14-8-7-13-21(22)23)27-18-25(29,20-11-5-2-6-12-20)17-19-9-3-1-4-10-19;/h1-14,22,29H,15-18H2,(H3,26,27,28);1H.
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-hydroxy-2,3-diphenylpropyl)guanidine;hydroiodide?
1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-hydroxy-2,3-diphenylpropyl)guanidine;hydroiodide has a molecular weight of 529.42 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-hydroxy-2,3-diphenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111821956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).