N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

C19H27IN4O — CID 110947175

IUPACN-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(c1ccco1)N(C)C)N1CCc2ccccc2C1.I
InChIInChI=1S/C19H26N4O.HI/c1-20-19(21-13-17(22(2)3)18-9-6-12-24-18)23-11-10-15-7-4-5-8-16(15)14-23;/h4-9,12,17H,10-11,13-14H2,1-3H3,(H,20,21);1H
InChIKeyITFHUAPVNTXSKM-UHFFFAOYSA-N
MW454.36 g/mol
LogP3.13
Rot. Bonds4

About N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (PubChem CID 110947175) has the molecular formula C19H27IN4O and a molecular weight of 454.36 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
PubChem CID110947175
Molecular FormulaC19H27IN4O
Molecular Weight454.36 g/mol
Exact Mass454.12
IUPAC NameN-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(c1ccco1)N(C)C)N1CCc2ccccc2C1.I
InChIInChI=1S/C19H26N4O.HI/c1-20-19(21-13-17(22(2)3)18-9-6-12-24-18)23-11-10-15-7-4-5-8-16(15)14-23;/h4-9,12,17H,10-11,13-14H2,1-3H3,(H,20,21);1H
InChIKeyITFHUAPVNTXSKM-UHFFFAOYSA-N
XLogP3.13
TPSA44.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 53.13
H-Bond Donors ≤ 51
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

N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111722706
N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110983393
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434982
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725784
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide
CID 2458744
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide
CID 6363547
N'-methyl-N-(2-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947191
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111027599
4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111189088
N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N',4-dimethylpiperidine-1-carboximidamide
CID 111210893
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]pyrrolidine-1-carboxamide
CID 122566101
1-(1-acetylpiperidin-4-yl)-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119133320

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (CID 110947175) is N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is C/N=C(\NCC(c1ccco1)N(C)C)N1CCc2ccccc2C1.I.
What is the InChIKey of N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The InChIKey is ITFHUAPVNTXSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O.HI/c1-20-19(21-13-17(22(2)3)18-9-6-12-24-18)23-11-10-15-7-4-5-8-16(15)14-23;/h4-9,12,17H,10-11,13-14H2,1-3H3,(H,20,21);1H.
What are the key properties of N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide has a molecular weight of 454.36 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is sourced from PubChem (CID 110947175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).