2-[2-(4-chlorophenyl)-2-methylpropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide

C20H25ClIN3O — CID 111599305

IUPAC2-[2-(4-chlorophenyl)-2-methylpropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
SMILESCC(C)(C/N=C(\N)NC1CCOc2ccccc21)c1ccc(Cl)cc1.I
InChIInChI=1S/C20H24ClN3O.HI/c1-20(2,14-7-9-15(21)10-8-14)13-23-19(22)24-17-11-12-25-18-6-4-3-5-16(17)18;/h3-10,17H,11-13H2,1-2H3,(H3,22,23,24);1H
InChIKeyUUOZRKUJBQHYDF-UHFFFAOYSA-N
MW485.80 g/mol
LogP4.66
Rot. Bonds4

About 2-[2-(4-chlorophenyl)-2-methylpropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide

2-[2-(4-chlorophenyl)-2-methylpropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide (PubChem CID 111599305) has the molecular formula C20H25ClIN3O and a molecular weight of 485.80 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-methylpropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-methylpropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
PubChem CID111599305
Molecular FormulaC20H25ClIN3O
Molecular Weight485.80 g/mol
Exact Mass485.07
IUPAC Name2-[2-(4-chlorophenyl)-2-methylpropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
SMILESCC(C)(C/N=C(\N)NC1CCOc2ccccc21)c1ccc(Cl)cc1.I
InChIInChI=1S/C20H24ClN3O.HI/c1-20(2,14-7-9-15(21)10-8-14)13-23-19(22)24-17-11-12-25-18-6-4-3-5-16(17)18;/h3-10,17H,11-13H2,1-2H3,(H3,22,23,24);1H
InChIKeyUUOZRKUJBQHYDF-UHFFFAOYSA-N
XLogP4.66
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.80
LogP ≤ 54.66
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-(3,4-dihydro-2H-chromen-4-yl)-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111598897
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-methyl-2-(4-methylphenyl)propyl]guanidine
CID 111600276
2-[2-(3-chlorophenyl)-2-methylpropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 111599802
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-(3-methyl-3-phenylbutyl)guanidine;hydrobromide
CID 155949639
2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111823694
1-(3,4-dihydro-2H-chromen-4-yl)-2-propylguanidine;hydroiodide
CID 75418867
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-(2-hydroxy-2,3-diphenylpropyl)guanidine;hydroiodide
CID 111821956
2-[2-(4-chlorophenyl)sulfonylethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 119140818
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-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 119146600

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-methylpropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-methylpropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide (CID 111599305) is 2-[2-(4-chlorophenyl)-2-methylpropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-methylpropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-methylpropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide is CC(C)(C/N=C(\N)NC1CCOc2ccccc21)c1ccc(Cl)cc1.I.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-methylpropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide?
The InChIKey is UUOZRKUJBQHYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O.HI/c1-20(2,14-7-9-15(21)10-8-14)13-23-19(22)24-17-11-12-25-18-6-4-3-5-16(17)18;/h3-10,17H,11-13H2,1-2H3,(H3,22,23,24);1H.
What are the key properties of 2-[2-(4-chlorophenyl)-2-methylpropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide?
2-[2-(4-chlorophenyl)-2-methylpropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide has a molecular weight of 485.80 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-methylpropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111599305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).