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

C18H28IN3O — CID 111545642

IUPACN-ethyl-N'-[(2-hydroxycyclopentyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCCC1O)N1CCc2ccccc2C1.I
InChIInChI=1S/C18H27N3O.HI/c1-2-19-18(20-12-15-8-5-9-17(15)22)21-11-10-14-6-3-4-7-16(14)13-21;/h3-4,6-7,15,17,22H,2,5,8-13H2,1H3,(H,19,20);1H
InChIKeyINFXYEQJMZOXFP-UHFFFAOYSA-N
MW429.35 g/mol
LogP2.79
Rot. Bonds3

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

N-ethyl-N'-[(2-hydroxycyclopentyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (PubChem CID 111545642) has the molecular formula C18H28IN3O and a molecular weight of 429.35 g/mol. Its IUPAC name is N-ethyl-N'-[(2-hydroxycyclopentyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(2-hydroxycyclopentyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
PubChem CID111545642
Molecular FormulaC18H28IN3O
Molecular Weight429.35 g/mol
Exact Mass429.13
IUPAC NameN-ethyl-N'-[(2-hydroxycyclopentyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCCC1O)N1CCc2ccccc2C1.I
InChIInChI=1S/C18H27N3O.HI/c1-2-19-18(20-12-15-8-5-9-17(15)22)21-11-10-14-6-3-4-7-16(14)13-21;/h3-4,6-7,15,17,22H,2,5,8-13H2,1H3,(H,19,20);1H
InChIKeyINFXYEQJMZOXFP-UHFFFAOYSA-N
XLogP2.79
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.35
LogP ≤ 52.79
H-Bond Donors ≤ 52
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'-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947218
4-cyclopropyl-N-ethyl-N'-[(2-hydroxycyclopentyl)methyl]-3-oxopiperazine-1-carboximidamide
CID 119155547
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946687
N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 119157741
N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946924
N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946975
N-ethyl-N'-(2-oxo-2-piperidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946602
N-ethyl-N'-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947025
N-ethyl-N'-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947645
N-ethyl-N'-[4-(2-methoxyethoxy)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947155
N-ethyl-N'-[(2-hydroxycyclopentyl)methyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide
CID 119155741
N-ethyl-N'-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946829

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(2-hydroxycyclopentyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(2-hydroxycyclopentyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (CID 111545642) is N-ethyl-N'-[(2-hydroxycyclopentyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(2-hydroxycyclopentyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(2-hydroxycyclopentyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is CCN/C(=N\CC1CCCC1O)N1CCc2ccccc2C1.I.
What is the InChIKey of N-ethyl-N'-[(2-hydroxycyclopentyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The InChIKey is INFXYEQJMZOXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O.HI/c1-2-19-18(20-12-15-8-5-9-17(15)22)21-11-10-14-6-3-4-7-16(14)13-21;/h3-4,6-7,15,17,22H,2,5,8-13H2,1H3,(H,19,20);1H.
What are the key properties of N-ethyl-N'-[(2-hydroxycyclopentyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
N-ethyl-N'-[(2-hydroxycyclopentyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide has a molecular weight of 429.35 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(2-hydroxycyclopentyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is sourced from PubChem (CID 111545642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).