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

C20H26IN3O2 — CID 111820683

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
SMILESCc1cccc(OC(C)C/N=C(\N)NC2CCOc3ccccc32)c1.I
InChIInChI=1S/C20H25N3O2.HI/c1-14-6-5-7-16(12-14)25-15(2)13-22-20(21)23-18-10-11-24-19-9-4-3-8-17(18)19;/h3-9,12,15,18H,10-11,13H2,1-2H3,(H3,21,22,23);1H
InChIKeyGTLHBHPXKSLSSE-UHFFFAOYSA-N
MW467.35 g/mol
LogP3.81
Rot. Bonds5

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

1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide (PubChem CID 111820683) has the molecular formula C20H26IN3O2 and a molecular weight of 467.35 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
PubChem CID111820683
Molecular FormulaC20H26IN3O2
Molecular Weight467.35 g/mol
Exact Mass467.11
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
SMILESCc1cccc(OC(C)C/N=C(\N)NC2CCOc3ccccc32)c1.I
InChIInChI=1S/C20H25N3O2.HI/c1-14-6-5-7-16(12-14)25-15(2)13-22-20(21)23-18-10-11-24-19-9-4-3-8-17(18)19;/h3-9,12,15,18H,10-11,13H2,1-2H3,(H3,21,22,23);1H
InChIKeyGTLHBHPXKSLSSE-UHFFFAOYSA-N
XLogP3.81
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.35
LogP ≤ 53.81
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

1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-methylphenoxy)propyl]guanidine
CID 111820684
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-fluorophenoxy)propyl]guanidine
CID 111820274
1-cyclohexyl-2-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111685305
2-(2-anilino-3-methylbutyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111598079
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 119140768
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111597543
ethyl N-[1-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111599175
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methyl-2-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 119161127
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111597665
2-[2-(3-methylphenoxy)propyl]-1-phenylguanidine;hydroiodide
CID 111465350
1-(3,4-dihydro-2H-chromen-4-yl)-2-propylguanidine;hydroiodide
CID 75418867
1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111598615

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide (CID 111820683) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide is Cc1cccc(OC(C)C/N=C(\N)NC2CCOc3ccccc32)c1.I.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide?
The InChIKey is GTLHBHPXKSLSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2.HI/c1-14-6-5-7-16(12-14)25-15(2)13-22-20(21)23-18-10-11-24-19-9-4-3-8-17(18)19;/h3-9,12,15,18H,10-11,13H2,1-2H3,(H3,21,22,23);1H.
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide?
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide has a molecular weight of 467.35 g/mol, XLogP of 3.81, 5 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-(3-methylphenoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111820683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).