1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide

C22H30IN3O2 — CID 111806285

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide
SMILESCC(C)COc1ccc(CC/N=C(\N)NC2CCOc3ccccc32)cc1.I
InChIInChI=1S/C22H29N3O2.HI/c1-16(2)15-27-18-9-7-17(8-10-18)11-13-24-22(23)25-20-12-14-26-21-6-4-3-5-19(20)21;/h3-10,16,20H,11-15H2,1-2H3,(H3,23,24,25);1H
InChIKeyBFYTZPUPWMOTGS-UHFFFAOYSA-N
MW495.41 g/mol
LogP4.31
Rot. Bonds7

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide

1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide (PubChem CID 111806285) has the molecular formula C22H30IN3O2 and a molecular weight of 495.41 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide
PubChem CID111806285
Molecular FormulaC22H30IN3O2
Molecular Weight495.41 g/mol
Exact Mass495.14
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide
SMILESCC(C)COc1ccc(CC/N=C(\N)NC2CCOc3ccccc32)cc1.I
InChIInChI=1S/C22H29N3O2.HI/c1-16(2)15-27-18-9-7-17(8-10-18)11-13-24-22(23)25-20-12-14-26-21-6-4-3-5-19(20)21;/h3-10,16,20H,11-15H2,1-2H3,(H3,23,24,25);1H
InChIKeyBFYTZPUPWMOTGS-UHFFFAOYSA-N
XLogP4.31
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.41
LogP ≤ 54.31
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-butoxyphenyl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 111598438
1-(3,4-dihydro-2H-chromen-4-yl)-2-propylguanidine;hydroiodide
CID 75418867
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-nitrophenyl)ethyl]guanidine
CID 119140918
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111597853
N-(3,4-dihydro-2H-chromen-4-yl)-4-(2-methylpropoxy)benzamide
CID 47006594
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111598073
2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111600095
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]guanidine
CID 122097428
2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111597957
2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111597857
1-(3,4-dihydro-2H-chromen-4-yl)-2-pentylguanidine
CID 111597420
3-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111819539

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide (CID 111806285) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide is CC(C)COc1ccc(CC/N=C(\N)NC2CCOc3ccccc32)cc1.I.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide?
The InChIKey is BFYTZPUPWMOTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2.HI/c1-16(2)15-27-18-9-7-17(8-10-18)11-13-24-22(23)25-20-12-14-26-21-6-4-3-5-19(20)21;/h3-10,16,20H,11-15H2,1-2H3,(H3,23,24,25);1H.
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide?
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide has a molecular weight of 495.41 g/mol, XLogP of 4.31, 7 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-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111806285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).