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

C18H22IN3O2 — CID 111597543

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCOc1cccc(C/N=C(\N)NC2CCOc3ccccc32)c1.I
InChIInChI=1S/C18H21N3O2.HI/c1-22-14-6-4-5-13(11-14)12-20-18(19)21-16-9-10-23-17-8-3-2-7-15(16)17;/h2-8,11,16H,9-10,12H2,1H3,(H3,19,20,21);1H
InChIKeyRMSSBBMDFNEDHY-UHFFFAOYSA-N
MW439.30 g/mol
LogP3.24
Rot. Bonds4

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

1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111597543) has the molecular formula C18H22IN3O2 and a molecular weight of 439.30 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111597543
Molecular FormulaC18H22IN3O2
Molecular Weight439.30 g/mol
Exact Mass439.08
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCOc1cccc(C/N=C(\N)NC2CCOc3ccccc32)c1.I
InChIInChI=1S/C18H21N3O2.HI/c1-22-14-6-4-5-13(11-14)12-20-18(19)21-16-9-10-23-17-8-3-2-7-15(16)17;/h2-8,11,16H,9-10,12H2,1H3,(H3,19,20,21);1H
InChIKeyRMSSBBMDFNEDHY-UHFFFAOYSA-N
XLogP3.24
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.30
LogP ≤ 53.24
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-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]guanidine;hydroiodide
CID 111598363
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine
CID 111599080
2-[(3-cyanophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111598517
2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111600269
benzyl 3-[[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111600213
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111597519
N-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]-3-methoxybenzamide
CID 111598174
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methoxy-3-nitrophenyl)methyl]guanidine
CID 119140908
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111597665
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(methylsulfanylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 120973800
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111815857
N-(3,4-dihydro-2H-chromen-4-yl)-3-(3-methoxyphenyl)propanamide
CID 110750844

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111597543) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide is COc1cccc(C/N=C(\N)NC2CCOc3ccccc32)c1.I.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is RMSSBBMDFNEDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2.HI/c1-22-14-6-4-5-13(11-14)12-20-18(19)21-16-9-10-23-17-8-3-2-7-15(16)17;/h2-8,11,16H,9-10,12H2,1H3,(H3,19,20,21);1H.
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 439.30 g/mol, XLogP of 3.24, 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-[(3-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111597543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).