1-tert-butyl-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]guanidine

C18H30N4O2 — CID 111088841

IUPAC1-tert-butyl-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]guanidine
SMILESCOc1cc2c(cc1OC)CN(CC/N=C(\N)NC(C)(C)C)CC2
InChIInChI=1S/C18H30N4O2/c1-18(2,3)21-17(19)20-7-9-22-8-6-13-10-15(23-4)16(24-5)11-14(13)12-22/h10-11H,6-9,12H2,1-5H3,(H3,19,20,21)
InChIKeyPAAIUVITYDNJIY-UHFFFAOYSA-N
MW334.46 g/mol
LogP1.76
Rot. Bonds5

About 1-tert-butyl-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]guanidine

1-tert-butyl-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]guanidine (PubChem CID 111088841) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-tert-butyl-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]guanidine
PubChem CID111088841
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name1-tert-butyl-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]guanidine
SMILESCOc1cc2c(cc1OC)CN(CC/N=C(\N)NC(C)(C)C)CC2
InChIInChI=1S/C18H30N4O2/c1-18(2,3)21-17(19)20-7-9-22-8-6-13-10-15(23-4)16(24-5)11-14(13)12-22/h10-11H,6-9,12H2,1-5H3,(H3,19,20,21)
InChIKeyPAAIUVITYDNJIY-UHFFFAOYSA-N
XLogP1.76
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111088824
2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutan-1-ol
CID 64791802
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110940425
N-[2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]phenyl]acetamide
CID 141275639
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001222
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine;dihydrochloride
CID 23111955
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 14660144
6,7-dimethoxy-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-3,4-dihydro-1H-isoquinoline
CID 162476741
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]butan-1-amine
CID 62573755
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-amine
CID 54942886
1-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol
CID 64819613
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]prop-2-en-1-amine
CID 62573756

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]guanidine (CID 111088841) is 1-tert-butyl-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]guanidine is COc1cc2c(cc1OC)CN(CC/N=C(\N)NC(C)(C)C)CC2.
What is the InChIKey of 1-tert-butyl-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]guanidine?
The InChIKey is PAAIUVITYDNJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-18(2,3)21-17(19)20-7-9-22-8-6-13-10-15(23-4)16(24-5)11-14(13)12-22/h10-11H,6-9,12H2,1-5H3,(H3,19,20,21).
What are the key properties of 1-tert-butyl-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]guanidine?
1-tert-butyl-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]guanidine has a molecular weight of 334.46 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]guanidine is sourced from PubChem (CID 111088841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).