1-(3,4-dihydro-2H-chromen-4-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide

C14H18IN5O2 — CID 111814145

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
SMILESCc1nc(C/N=C(\N)NC2CCOc3ccccc32)no1.I
InChIInChI=1S/C14H17N5O2.HI/c1-9-17-13(19-21-9)8-16-14(15)18-11-6-7-20-12-5-3-2-4-10(11)12;/h2-5,11H,6-8H2,1H3,(H3,15,16,18);1H
InChIKeyMQEICHIAXPITJO-UHFFFAOYSA-N
MW415.24 g/mol
LogP1.92
Rot. Bonds3

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide

1-(3,4-dihydro-2H-chromen-4-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111814145) has the molecular formula C14H18IN5O2 and a molecular weight of 415.24 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111814145
Molecular FormulaC14H18IN5O2
Molecular Weight415.24 g/mol
Exact Mass415.05
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
SMILESCc1nc(C/N=C(\N)NC2CCOc3ccccc32)no1.I
InChIInChI=1S/C14H17N5O2.HI/c1-9-17-13(19-21-9)8-16-14(15)18-11-6-7-20-12-5-3-2-4-10(11)12;/h2-5,11H,6-8H2,1H3,(H3,15,16,18);1H
InChIKeyMQEICHIAXPITJO-UHFFFAOYSA-N
XLogP1.92
TPSA98.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.24
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methyl-1,2-oxazol-5-yl)methyl]guanidine
CID 119140950
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-propylguanidine;hydroiodide
CID 75418867
1-(3,4-dihydro-2H-chromen-4-yl)-2-(pyridazin-3-ylmethyl)guanidine;hydroiodide
CID 120580491
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-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine
CID 122099166
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
CID 111597779
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-[[2-(dimethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111598017
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]guanidine
CID 111597792
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-(dimethylamino)cyclopropyl]methyl]guanidine
CID 122099464
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methyl-2-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 119161127

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide (CID 111814145) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide is Cc1nc(C/N=C(\N)NC2CCOc3ccccc32)no1.I.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is MQEICHIAXPITJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2.HI/c1-9-17-13(19-21-9)8-16-14(15)18-11-6-7-20-12-5-3-2-4-10(11)12;/h2-5,11H,6-8H2,1H3,(H3,15,16,18);1H.
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide?
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 415.24 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111814145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).