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

C17H29IN4O — CID 111600095

IUPAC2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
SMILESCCC(C)N(C)CC/N=C(\N)NC1CCOc2ccccc21.I
InChIInChI=1S/C17H28N4O.HI/c1-4-13(2)21(3)11-10-19-17(18)20-15-9-12-22-16-8-6-5-7-14(15)16;/h5-8,13,15H,4,9-12H2,1-3H3,(H3,18,19,20);1H
InChIKeyCUROOYWTVFUYRT-UHFFFAOYSA-N
MW432.35 g/mol
LogP2.76
Rot. Bonds6

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

2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide (PubChem CID 111600095) has the molecular formula C17H29IN4O and a molecular weight of 432.35 g/mol. Its IUPAC name is 2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
PubChem CID111600095
Molecular FormulaC17H29IN4O
Molecular Weight432.35 g/mol
Exact Mass432.14
IUPAC Name2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
SMILESCCC(C)N(C)CC/N=C(\N)NC1CCOc2ccccc21.I
InChIInChI=1S/C17H28N4O.HI/c1-4-13(2)21(3)11-10-19-17(18)20-15-9-12-22-16-8-6-5-7-14(15)16;/h5-8,13,15H,4,9-12H2,1-3H3,(H3,18,19,20);1H
InChIKeyCUROOYWTVFUYRT-UHFFFAOYSA-N
XLogP2.76
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 52.76
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-propylguanidine;hydroiodide
CID 75418867
1-(3,4-dihydro-2H-chromen-4-yl)-2-pentylguanidine
CID 111597420
1-(3,4-dihydro-2H-chromen-4-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 119146600
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]guanidine;hydroiodide
CID 111752459
1-(3,4-dihydro-2H-chromen-4-yl)-2-(3-ethoxy-4-methylpentyl)guanidine
CID 111823053
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(N-ethyl-2-methylanilino)ethyl]guanidine
CID 111598878
1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111598615
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111806285
1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-thiomorpholin-4-ylethyl)guanidine;hydroiodide
CID 119146620
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111597853
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-(3-methyl-3-phenylbutyl)guanidine;hydrobromide
CID 155949639

Frequently Asked Questions

What is the IUPAC name of 2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide?
The IUPAC name of 2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide (CID 111600095) is 2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide is CCC(C)N(C)CC/N=C(\N)NC1CCOc2ccccc21.I.
What is the InChIKey of 2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide?
The InChIKey is CUROOYWTVFUYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O.HI/c1-4-13(2)21(3)11-10-19-17(18)20-15-9-12-22-16-8-6-5-7-14(15)16;/h5-8,13,15H,4,9-12H2,1-3H3,(H3,18,19,20);1H.
What are the key properties of 2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide?
2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide has a molecular weight of 432.35 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111600095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).