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

C21H29IN4O2 — CID 111598363

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]guanidine;hydroiodide
SMILESCN(C)CCOc1cccc(C/N=C(\N)NC2CCOc3ccccc32)c1.I
InChIInChI=1S/C21H28N4O2.HI/c1-25(2)11-13-26-17-7-5-6-16(14-17)15-23-21(22)24-19-10-12-27-20-9-4-3-8-18(19)20;/h3-9,14,19H,10-13,15H2,1-2H3,(H3,22,23,24);1H
InChIKeySGKDXLUQMSBGGD-UHFFFAOYSA-N
MW496.39 g/mol
LogP3.17
Rot. Bonds7

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

1-(3,4-dihydro-2H-chromen-4-yl)-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111598363) has the molecular formula C21H29IN4O2 and a molecular weight of 496.39 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]guanidine;hydroiodide
PubChem CID111598363
Molecular FormulaC21H29IN4O2
Molecular Weight496.39 g/mol
Exact Mass496.13
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]guanidine;hydroiodide
SMILESCN(C)CCOc1cccc(C/N=C(\N)NC2CCOc3ccccc32)c1.I
InChIInChI=1S/C21H28N4O2.HI/c1-25(2)11-13-26-17-7-5-6-16(14-17)15-23-21(22)24-19-10-12-27-20-9-4-3-8-18(19)20;/h3-9,14,19H,10-13,15H2,1-2H3,(H3,22,23,24);1H
InChIKeySGKDXLUQMSBGGD-UHFFFAOYSA-N
XLogP3.17
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111597543
2-[(3-cyanophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111598517
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine
CID 111599080
1-cyclopropyl-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-methylguanidine;hydroiodide
CID 110029855
benzyl 3-[[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111600213
N-[3-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethoxy]phenyl]acetamide
CID 111600290
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111598073
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-[[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
2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111600269
2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 122096545

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]guanidine;hydroiodide (CID 111598363) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]guanidine;hydroiodide is CN(C)CCOc1cccc(C/N=C(\N)NC2CCOc3ccccc32)c1.I.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is SGKDXLUQMSBGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2.HI/c1-25(2)11-13-26-17-7-5-6-16(14-17)15-23-21(22)24-19-10-12-27-20-9-4-3-8-18(19)20;/h3-9,14,19H,10-13,15H2,1-2H3,(H3,22,23,24);1H.
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]guanidine;hydroiodide?
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 496.39 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111598363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).