1-(3,4-dihydro-2H-chromen-4-yl)-2-(pyridazin-3-ylmethyl)guanidine;hydroiodide

C15H18IN5O — CID 120580491

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-(pyridazin-3-ylmethyl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1cccnn1)NC1CCOc2ccccc21
InChIInChI=1S/C15H17N5O.HI/c16-15(17-10-11-4-3-8-18-20-11)19-13-7-9-21-14-6-2-1-5-12(13)14;/h1-6,8,13H,7,9-10H2,(H3,16,17,19);1H
InChIKeyGFQHIGGPLGGFCR-UHFFFAOYSA-N
MW411.25 g/mol
LogP2.02
Rot. Bonds3

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-(pyridazin-3-ylmethyl)guanidine;hydroiodide

1-(3,4-dihydro-2H-chromen-4-yl)-2-(pyridazin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 120580491) has the molecular formula C15H18IN5O and a molecular weight of 411.25 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-(pyridazin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-(pyridazin-3-ylmethyl)guanidine;hydroiodide
PubChem CID120580491
Molecular FormulaC15H18IN5O
Molecular Weight411.25 g/mol
Exact Mass411.06
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-(pyridazin-3-ylmethyl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1cccnn1)NC1CCOc2ccccc21
InChIInChI=1S/C15H17N5O.HI/c16-15(17-10-11-4-3-8-18-20-11)19-13-7-9-21-14-6-2-1-5-12(13)14;/h1-6,8,13H,7,9-10H2,(H3,16,17,19);1H
InChIKeyGFQHIGGPLGGFCR-UHFFFAOYSA-N
XLogP2.02
TPSA85.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.25
LogP ≤ 52.02
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-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111597519
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111598471
1-(3,4-dihydro-2H-chromen-4-yl)-2-propylguanidine;hydroiodide
CID 75418867
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 111814145
2-(2-chloroprop-2-enyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 119147890
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-methylsulfonyl-2-pyridinyl)methyl]guanidine
CID 120603094
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-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine
CID 119140950
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 119140964
1-(3,4-dihydro-2H-chromen-4-yl)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)guanidine;hydroiodide
CID 119140713
1-(3,4-dihydro-2H-chromen-4-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 119146600

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-(pyridazin-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-(pyridazin-3-ylmethyl)guanidine;hydroiodide (CID 120580491) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-(pyridazin-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-(pyridazin-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-(pyridazin-3-ylmethyl)guanidine;hydroiodide is I.N/C(=N\Cc1cccnn1)NC1CCOc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-(pyridazin-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is GFQHIGGPLGGFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O.HI/c16-15(17-10-11-4-3-8-18-20-11)19-13-7-9-21-14-6-2-1-5-12(13)14;/h1-6,8,13H,7,9-10H2,(H3,16,17,19);1H.
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-(pyridazin-3-ylmethyl)guanidine;hydroiodide?
1-(3,4-dihydro-2H-chromen-4-yl)-2-(pyridazin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 411.25 g/mol, XLogP of 2.02, 3 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-(pyridazin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 120580491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).