N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

C21H26IN3O — CID 111545538

IUPACN-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1CCOc2ccccc21)N1CCc2ccccc2C1.I
InChIInChI=1S/C21H25N3O.HI/c1-22-21(24-12-10-16-6-2-3-7-18(16)15-24)23-14-17-11-13-25-20-9-5-4-8-19(17)20;/h2-9,17H,10-15H2,1H3,(H,22,23);1H
InChIKeyYPTKOJSQYZESRU-UHFFFAOYSA-N
MW463.36 g/mol
LogP3.80
Rot. Bonds2

About N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (PubChem CID 111545538) has the molecular formula C21H26IN3O and a molecular weight of 463.36 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
PubChem CID111545538
Molecular FormulaC21H26IN3O
Molecular Weight463.36 g/mol
Exact Mass463.11
IUPAC NameN-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1CCOc2ccccc21)N1CCc2ccccc2C1.I
InChIInChI=1S/C21H25N3O.HI/c1-22-21(24-12-10-16-6-2-3-7-18(16)15-24)23-14-17-11-13-25-20-9-5-4-8-19(17)20;/h2-9,17H,10-15H2,1H3,(H,22,23);1H
InChIKeyYPTKOJSQYZESRU-UHFFFAOYSA-N
XLogP3.80
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

4-cyclopropyl-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methyl-3-oxopiperazine-1-carboximidamide
CID 119156477
N'-methyl-N-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946459
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide
CID 119156183
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 119156297
N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947702
N-[2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 110946707
N-(3,4-dihydro-2H-chromen-4-ylmethyl)acetamide
CID 110709223
1-acetyl-N-(3,4-dihydro-2H-chromen-4-ylmethyl)piperidine-4-carboxamide
CID 110741365
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine;hydroiodide
CID 111837416
N'-methyl-N-(2-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947191
1-cyclopropyl-N-(3,4-dihydro-2H-chromen-4-ylmethyl)methanamine
CID 63708653
4-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 110947594

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The IUPAC name of N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (CID 111545538) is N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The canonical SMILES for N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is C/N=C(\NCC1CCOc2ccccc21)N1CCc2ccccc2C1.I.
What is the InChIKey of N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The InChIKey is YPTKOJSQYZESRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O.HI/c1-22-21(24-12-10-16-6-2-3-7-18(16)15-24)23-14-17-11-13-25-20-9-5-4-8-19(17)20;/h2-9,17H,10-15H2,1H3,(H,22,23);1H.
What are the key properties of N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide has a molecular weight of 463.36 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is sourced from PubChem (CID 111545538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).