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

C18H19IN4O — CID 111598517

IUPAC2-[(3-cyanophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
SMILESI.N#Cc1cccc(C/N=C(\N)NC2CCOc3ccccc32)c1
InChIInChI=1S/C18H18N4O.HI/c19-11-13-4-3-5-14(10-13)12-21-18(20)22-16-8-9-23-17-7-2-1-6-15(16)17;/h1-7,10,16H,8-9,12H2,(H3,20,21,22);1H
InChIKeyITJZMOAGSCTZPY-UHFFFAOYSA-N
MW434.28 g/mol
LogP3.10
Rot. Bonds3

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

2-[(3-cyanophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide (PubChem CID 111598517) has the molecular formula C18H19IN4O and a molecular weight of 434.28 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-cyanophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
PubChem CID111598517
Molecular FormulaC18H19IN4O
Molecular Weight434.28 g/mol
Exact Mass434.06
IUPAC Name2-[(3-cyanophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
SMILESI.N#Cc1cccc(C/N=C(\N)NC2CCOc3ccccc32)c1
InChIInChI=1S/C18H18N4O.HI/c19-11-13-4-3-5-14(10-13)12-21-18(20)22-16-8-9-23-17-7-2-1-6-15(16)17;/h1-7,10,16H,8-9,12H2,(H3,20,21,22);1H
InChIKeyITJZMOAGSCTZPY-UHFFFAOYSA-N
XLogP3.10
TPSA83.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.28
LogP ≤ 53.10
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

2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 111803254
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111597543
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-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111815857
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-[[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
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-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111600047
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111598539
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111597853
2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111599589

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide?
The IUPAC name of 2-[(3-cyanophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide (CID 111598517) is 2-[(3-cyanophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-cyanophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3-cyanophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide is I.N#Cc1cccc(C/N=C(\N)NC2CCOc3ccccc32)c1.
What is the InChIKey of 2-[(3-cyanophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide?
The InChIKey is ITJZMOAGSCTZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O.HI/c19-11-13-4-3-5-14(10-13)12-21-18(20)22-16-8-9-23-17-7-2-1-6-15(16)17;/h1-7,10,16H,8-9,12H2,(H3,20,21,22);1H.
What are the key properties of 2-[(3-cyanophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide?
2-[(3-cyanophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide has a molecular weight of 434.28 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111598517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).