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

C20H24ClN3O — CID 111599802

IUPAC2-[2-(3-chlorophenyl)-2-methylpropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
SMILESCC(C)(C/N=C(\N)NC1CCOc2ccccc21)c1cccc(Cl)c1
InChIInChI=1S/C20H24ClN3O/c1-20(2,14-6-5-7-15(21)12-14)13-23-19(22)24-17-10-11-25-18-9-4-3-8-16(17)18/h3-9,12,17H,10-11,13H2,1-2H3,(H3,22,23,24)
InChIKeyLEWVQCOWROLKKZ-UHFFFAOYSA-N
MW357.88 g/mol
LogP4.05
Rot. Bonds4

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

2-[2-(3-chlorophenyl)-2-methylpropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine (PubChem CID 111599802) has the molecular formula C20H24ClN3O and a molecular weight of 357.88 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)-2-methylpropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)-2-methylpropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
PubChem CID111599802
Molecular FormulaC20H24ClN3O
Molecular Weight357.88 g/mol
Exact Mass357.16
IUPAC Name2-[2-(3-chlorophenyl)-2-methylpropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
SMILESCC(C)(C/N=C(\N)NC1CCOc2ccccc21)c1cccc(Cl)c1
InChIInChI=1S/C20H24ClN3O/c1-20(2,14-6-5-7-15(21)12-14)13-23-19(22)24-17-10-11-25-18-9-4-3-8-16(17)18/h3-9,12,17H,10-11,13H2,1-2H3,(H3,22,23,24)
InChIKeyLEWVQCOWROLKKZ-UHFFFAOYSA-N
XLogP4.05
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.88
LogP ≤ 54.05
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'}

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Related Compounds

2-[2-(4-chlorophenyl)-2-methylpropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111599305
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
1-(3,4-dihydro-2H-chromen-4-yl)-2-(3-methyl-3-phenylbutyl)guanidine;hydrobromide
CID 155949639
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-(2-hydroxy-2,3-diphenylpropyl)guanidine
CID 111821957
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-(2-hydroxy-2,3-diphenylpropyl)guanidine;hydroiodide
CID 111821956
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
CID 111821148
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-pentylguanidine
CID 111597420

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)-2-methylpropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine?
The IUPAC name of 2-[2-(3-chlorophenyl)-2-methylpropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine (CID 111599802) is 2-[2-(3-chlorophenyl)-2-methylpropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine.
What is the SMILES notation for 2-[2-(3-chlorophenyl)-2-methylpropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine?
The canonical SMILES for 2-[2-(3-chlorophenyl)-2-methylpropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine is CC(C)(C/N=C(\N)NC1CCOc2ccccc21)c1cccc(Cl)c1.
What is the InChIKey of 2-[2-(3-chlorophenyl)-2-methylpropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine?
The InChIKey is LEWVQCOWROLKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O/c1-20(2,14-6-5-7-15(21)12-14)13-23-19(22)24-17-10-11-25-18-9-4-3-8-16(17)18/h3-9,12,17H,10-11,13H2,1-2H3,(H3,22,23,24).
What are the key properties of 2-[2-(3-chlorophenyl)-2-methylpropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine?
2-[2-(3-chlorophenyl)-2-methylpropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine has a molecular weight of 357.88 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)-2-methylpropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine is sourced from PubChem (CID 111599802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).