N'-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide

C23H39N3O6 — CID 58103981

IUPACN'-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCOCCOCCOCCOCCOCCOCC/N=C(\N)N1CCc2ccccc2C1
InChIInChI=1S/C23H39N3O6/c1-27-10-11-29-14-15-31-18-19-32-17-16-30-13-12-28-9-7-25-23(24)26-8-6-21-4-2-3-5-22(21)20-26/h2-5H,6-20H2,1H3,(H2,24,25)
InChIKeyXHAPIMRCJYZRDF-UHFFFAOYSA-N
MW453.58 g/mol
LogP1.09
Rot. Bonds18

About N'-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide

N'-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 58103981) has the molecular formula C23H39N3O6 and a molecular weight of 453.58 g/mol. Its IUPAC name is N'-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN'-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID58103981
Molecular FormulaC23H39N3O6
Molecular Weight453.58 g/mol
Exact Mass453.28
IUPAC NameN'-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCOCCOCCOCCOCCOCCOCC/N=C(\N)N1CCc2ccccc2C1
InChIInChI=1S/C23H39N3O6/c1-27-10-11-29-14-15-31-18-19-32-17-16-30-13-12-28-9-7-25-23(24)26-8-6-21-4-2-3-5-22(21)20-26/h2-5H,6-20H2,1H3,(H2,24,25)
InChIKeyXHAPIMRCJYZRDF-UHFFFAOYSA-N
XLogP1.09
TPSA97.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110911923
N-ethyl-N'-[4-(2-methoxyethoxy)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947155
N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]piperidine-1-carboximidamide;hydroiodide
CID 86778447
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111098205
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 111825929
N-amino-N'-propyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 116512846
N'-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboximidamide
CID 63153322
N-(3-methoxypropyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947012
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidine-1-carboximidamide;hydroiodide
CID 111098202
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-2-oxoacetamide
CID 108506402
N-(2-hydroxy-5-phenylphenyl)-N'-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 134111550
N-(5-tert-butyl-2-hydroxyphenyl)-N'-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 134091721

Frequently Asked Questions

What is the IUPAC name of N'-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N'-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 58103981) is N'-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N'-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N'-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide is COCCOCCOCCOCCOCCOCC/N=C(\N)N1CCc2ccccc2C1.
What is the InChIKey of N'-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is XHAPIMRCJYZRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N3O6/c1-27-10-11-29-14-15-31-18-19-32-17-16-30-13-12-28-9-7-25-23(24)26-8-6-21-4-2-3-5-22(21)20-26/h2-5H,6-20H2,1H3,(H2,24,25).
What are the key properties of N'-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
N'-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 453.58 g/mol, XLogP of 1.09, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 58103981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).