N-(5-tert-butyl-2-hydroxyphenyl)-N'-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide

C23H31N3O2 — CID 134091721

IUPACN-(5-tert-butyl-2-hydroxyphenyl)-N'-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCOCC/N=C(/Nc1cc(C(C)(C)C)ccc1O)N1CCc2ccccc2C1
InChIInChI=1S/C23H31N3O2/c1-23(2,3)19-9-10-21(27)20(15-19)25-22(24-12-14-28-4)26-13-11-17-7-5-6-8-18(17)16-26/h5-10,15,27H,11-14,16H2,1-4H3,(H,24,25)
InChIKeyCYFHGNCDILILGG-UHFFFAOYSA-N
MW381.52 g/mol
LogP4.16
Rot. Bonds4

About N-(5-tert-butyl-2-hydroxyphenyl)-N'-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide

N-(5-tert-butyl-2-hydroxyphenyl)-N'-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 134091721) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is N-(5-tert-butyl-2-hydroxyphenyl)-N'-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN-(5-tert-butyl-2-hydroxyphenyl)-N'-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID134091721
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC NameN-(5-tert-butyl-2-hydroxyphenyl)-N'-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCOCC/N=C(/Nc1cc(C(C)(C)C)ccc1O)N1CCc2ccccc2C1
InChIInChI=1S/C23H31N3O2/c1-23(2,3)19-9-10-21(27)20(15-19)25-22(24-12-14-28-4)26-13-11-17-7-5-6-8-18(17)16-26/h5-10,15,27H,11-14,16H2,1-4H3,(H,24,25)
InChIKeyCYFHGNCDILILGG-UHFFFAOYSA-N
XLogP4.16
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxy-5-phenylphenyl)-N'-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 134111550
N-(5-fluoro-2-hydroxyphenyl)-N'-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 134091697
N-(3-methoxypropyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947012
N-amino-N'-propyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 116512846
N-ethyl-N'-[4-(2-methoxyethoxy)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947155
N'-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 58103981
N-(5-tert-butyl-2-hydroxyphenyl)-4-(2-hydroxyethyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide
CID 134088818
N'-(6-aminohexyl)-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 134091999
N-(5-tert-butyl-2-hydroxyphenyl)-3-(3-methoxypropoxy)benzamide
CID 139011848
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946687
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 111825929
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-methoxypropyl)benzamide
CID 109045275

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-2-hydroxyphenyl)-N'-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N-(5-tert-butyl-2-hydroxyphenyl)-N'-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 134091721) is N-(5-tert-butyl-2-hydroxyphenyl)-N'-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N-(5-tert-butyl-2-hydroxyphenyl)-N'-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N-(5-tert-butyl-2-hydroxyphenyl)-N'-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide is COCC/N=C(/Nc1cc(C(C)(C)C)ccc1O)N1CCc2ccccc2C1.
What is the InChIKey of N-(5-tert-butyl-2-hydroxyphenyl)-N'-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is CYFHGNCDILILGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-23(2,3)19-9-10-21(27)20(15-19)25-22(24-12-14-28-4)26-13-11-17-7-5-6-8-18(17)16-26/h5-10,15,27H,11-14,16H2,1-4H3,(H,24,25).
What are the key properties of N-(5-tert-butyl-2-hydroxyphenyl)-N'-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
N-(5-tert-butyl-2-hydroxyphenyl)-N'-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 381.52 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-2-hydroxyphenyl)-N'-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 134091721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).