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

C16H24IN3O — CID 110946459

IUPACN'-methyl-N-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1CCOC1)N1CCc2ccccc2C1.I
InChIInChI=1S/C16H23N3O.HI/c1-17-16(18-10-13-7-9-20-12-13)19-8-6-14-4-2-3-5-15(14)11-19;/h2-5,13H,6-12H2,1H3,(H,17,18);1H
InChIKeyVYFLQBMAWXGQSU-UHFFFAOYSA-N
MW401.29 g/mol
LogP2.27
Rot. Bonds2

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

N'-methyl-N-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (PubChem CID 110946459) has the molecular formula C16H24IN3O and a molecular weight of 401.29 g/mol. Its IUPAC name is N'-methyl-N-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
PubChem CID110946459
Molecular FormulaC16H24IN3O
Molecular Weight401.29 g/mol
Exact Mass401.10
IUPAC NameN'-methyl-N-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1CCOC1)N1CCc2ccccc2C1.I
InChIInChI=1S/C16H23N3O.HI/c1-17-16(18-10-13-7-9-20-12-13)19-8-6-14-4-2-3-5-15(14)11-19;/h2-5,13H,6-12H2,1H3,(H,17,18);1H
InChIKeyVYFLQBMAWXGQSU-UHFFFAOYSA-N
XLogP2.27
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 52.27
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

N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111545538
4-(2-chlorophenyl)-N'-methyl-N-(oxolan-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111177775
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'-methyl-N-(2-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947191
N'-methyl-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111545607
N-(4-ethoxybutyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946627
N'-methyl-3-morpholin-4-yl-N-(oxolan-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119142608
N-(oxolan-3-ylmethyl)-2,3-dihydroindole-1-carboxamide
CID 75690987
N-(3-methoxypropyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947012
N-(2-butoxyethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947648
N'-methyl-N-(oxolan-3-ylmethyl)-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 119145377

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (CID 110946459) is N'-methyl-N-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is C/N=C(\NCC1CCOC1)N1CCc2ccccc2C1.I.
What is the InChIKey of N'-methyl-N-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The InChIKey is VYFLQBMAWXGQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O.HI/c1-17-16(18-10-13-7-9-20-12-13)19-8-6-14-4-2-3-5-15(14)11-19;/h2-5,13H,6-12H2,1H3,(H,17,18);1H.
What are the key properties of N'-methyl-N-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
N'-methyl-N-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide has a molecular weight of 401.29 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is sourced from PubChem (CID 110946459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).