1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine

C21H27N3O2 — CID 111821148

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
SMILESCC(C)(C)Oc1ccccc1C/N=C(\N)NC1CCOc2ccccc21
InChIInChI=1S/C21H27N3O2/c1-21(2,3)26-18-10-6-4-8-15(18)14-23-20(22)24-17-12-13-25-19-11-7-5-9-16(17)19/h4-11,17H,12-14H2,1-3H3,(H3,22,23,24)
InChIKeyXFZHFUSSNBRPOW-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.79
Rot. Bonds4

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine

1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine (PubChem CID 111821148) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
PubChem CID111821148
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
SMILESCC(C)(C)Oc1ccccc1C/N=C(\N)NC1CCOc2ccccc21
InChIInChI=1S/C21H27N3O2/c1-21(2,3)26-18-10-6-4-8-15(18)14-23-20(22)24-17-12-13-25-19-11-7-5-9-16(17)19/h4-11,17H,12-14H2,1-3H3,(H3,22,23,24)
InChIKeyXFZHFUSSNBRPOW-UHFFFAOYSA-N
XLogP3.79
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.79
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'}

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Related Compounds

2-[(2-cyclobutyloxyphenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 119148013
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(dimethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111598017
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111597519
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-propylguanidine;hydroiodide
CID 75418867
2-(2-cyclobutyl-2-methylpropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 122097645
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-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]guanidine
CID 111599488
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methyl-2-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 119161127
2-[2-(3-chlorophenyl)-2-methylpropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 111599802
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-methyl-2-(4-methylphenyl)propyl]guanidine
CID 111600276

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine (CID 111821148) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine is CC(C)(C)Oc1ccccc1C/N=C(\N)NC1CCOc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine?
The InChIKey is XFZHFUSSNBRPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-21(2,3)26-18-10-6-4-8-15(18)14-23-20(22)24-17-12-13-25-19-11-7-5-9-16(17)19/h4-11,17H,12-14H2,1-3H3,(H3,22,23,24).
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine?
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine has a molecular weight of 353.47 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 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-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine is sourced from PubChem (CID 111821148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).