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

C16H22IN5 — CID 110947319

IUPACN-(2-imidazol-1-ylethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCCn1ccnc1)N1CCc2ccccc2C1.I
InChIInChI=1S/C16H21N5.HI/c1-17-16(19-8-11-20-10-7-18-13-20)21-9-6-14-4-2-3-5-15(14)12-21;/h2-5,7,10,13H,6,8-9,11-12H2,1H3,(H,17,19);1H
InChIKeyNPROCRQHUQJTPL-UHFFFAOYSA-N
MW411.29 g/mol
LogP2.13
Rot. Bonds3

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

N-(2-imidazol-1-ylethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (PubChem CID 110947319) has the molecular formula C16H22IN5 and a molecular weight of 411.29 g/mol. Its IUPAC name is N-(2-imidazol-1-ylethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-(2-imidazol-1-ylethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
PubChem CID110947319
Molecular FormulaC16H22IN5
Molecular Weight411.29 g/mol
Exact Mass411.09
IUPAC NameN-(2-imidazol-1-ylethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCCn1ccnc1)N1CCc2ccccc2C1.I
InChIInChI=1S/C16H21N5.HI/c1-17-16(19-8-11-20-10-7-18-13-20)21-9-6-14-4-2-3-5-15(14)12-21;/h2-5,7,10,13H,6,8-9,11-12H2,1H3,(H,17,19);1H
InChIKeyNPROCRQHUQJTPL-UHFFFAOYSA-N
XLogP2.13
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.29
LogP ≤ 52.13
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-imidazol-1-ylethyl)-N'-methyl-2,3-dihydroindole-1-carboximidamide
CID 110984740
N'-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 119115512
N-(2-imidazol-1-ylethyl)-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961738
N-(2-imidazol-1-ylethyl)-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 119131238
N'-methyl-N-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946819
N'-methyl-N-(2-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947191
3-benzyl-N-(2-imidazol-1-ylethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725162
N'-methyl-N-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946820
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947468
N-(2-imidazol-1-ylethyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111739396
N-(3-methoxypropyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947012
4-(3-chlorophenyl)-N-(2-imidazol-1-ylethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111186600

Frequently Asked Questions

What is the IUPAC name of N-(2-imidazol-1-ylethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The IUPAC name of N-(2-imidazol-1-ylethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (CID 110947319) is N-(2-imidazol-1-ylethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-(2-imidazol-1-ylethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The canonical SMILES for N-(2-imidazol-1-ylethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is C/N=C(\NCCn1ccnc1)N1CCc2ccccc2C1.I.
What is the InChIKey of N-(2-imidazol-1-ylethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The InChIKey is NPROCRQHUQJTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5.HI/c1-17-16(19-8-11-20-10-7-18-13-20)21-9-6-14-4-2-3-5-15(14)12-21;/h2-5,7,10,13H,6,8-9,11-12H2,1H3,(H,17,19);1H.
What are the key properties of N-(2-imidazol-1-ylethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
N-(2-imidazol-1-ylethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide has a molecular weight of 411.29 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-imidazol-1-ylethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is sourced from PubChem (CID 110947319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).