N'-[[3-(3-tert-butylphenyl)-6,7-dimethoxyisoquinolin-1-yl]methyl]ethanimidamide

C24H29N3O2 — CID 70651446

IUPACN'-[[3-(3-tert-butylphenyl)-6,7-dimethoxyisoquinolin-1-yl]methyl]ethanimidamide
SMILESCOc1cc2cc(-c3cccc(C(C)(C)C)c3)nc(C/N=C(\C)N)c2cc1OC
InChIInChI=1S/C24H29N3O2/c1-15(25)26-14-21-19-13-23(29-6)22(28-5)12-17(19)11-20(27-21)16-8-7-9-18(10-16)24(2,3)4/h7-13H,14H2,1-6H3,(H2,25,26)
InChIKeyNDIQXJDSSGYWKB-UHFFFAOYSA-N
MW391.52 g/mol
LogP5.09
Rot. Bonds5

About N'-[[3-(3-tert-butylphenyl)-6,7-dimethoxyisoquinolin-1-yl]methyl]ethanimidamide

N'-[[3-(3-tert-butylphenyl)-6,7-dimethoxyisoquinolin-1-yl]methyl]ethanimidamide (PubChem CID 70651446) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is N'-[[3-(3-tert-butylphenyl)-6,7-dimethoxyisoquinolin-1-yl]methyl]ethanimidamide.

Molecular Properties

Compound NameN'-[[3-(3-tert-butylphenyl)-6,7-dimethoxyisoquinolin-1-yl]methyl]ethanimidamide
PubChem CID70651446
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC NameN'-[[3-(3-tert-butylphenyl)-6,7-dimethoxyisoquinolin-1-yl]methyl]ethanimidamide
SMILESCOc1cc2cc(-c3cccc(C(C)(C)C)c3)nc(C/N=C(\C)N)c2cc1OC
InChIInChI=1S/C24H29N3O2/c1-15(25)26-14-21-19-13-23(29-6)22(28-5)12-17(19)11-20(27-21)16-8-7-9-18(10-16)24(2,3)4/h7-13H,14H2,1-6H3,(H2,25,26)
InChIKeyNDIQXJDSSGYWKB-UHFFFAOYSA-N
XLogP5.09
TPSA69.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.52
LogP ≤ 55.09
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N'-[[3-(3-tert-butylphenyl)-6,7-dimethoxyisoquinolin-1-yl]methyl]ethanimidamide?
The IUPAC name of N'-[[3-(3-tert-butylphenyl)-6,7-dimethoxyisoquinolin-1-yl]methyl]ethanimidamide (CID 70651446) is N'-[[3-(3-tert-butylphenyl)-6,7-dimethoxyisoquinolin-1-yl]methyl]ethanimidamide.
What is the SMILES notation for N'-[[3-(3-tert-butylphenyl)-6,7-dimethoxyisoquinolin-1-yl]methyl]ethanimidamide?
The canonical SMILES for N'-[[3-(3-tert-butylphenyl)-6,7-dimethoxyisoquinolin-1-yl]methyl]ethanimidamide is COc1cc2cc(-c3cccc(C(C)(C)C)c3)nc(C/N=C(\C)N)c2cc1OC.
What is the InChIKey of N'-[[3-(3-tert-butylphenyl)-6,7-dimethoxyisoquinolin-1-yl]methyl]ethanimidamide?
The InChIKey is NDIQXJDSSGYWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-15(25)26-14-21-19-13-23(29-6)22(28-5)12-17(19)11-20(27-21)16-8-7-9-18(10-16)24(2,3)4/h7-13H,14H2,1-6H3,(H2,25,26).
What are the key properties of N'-[[3-(3-tert-butylphenyl)-6,7-dimethoxyisoquinolin-1-yl]methyl]ethanimidamide?
N'-[[3-(3-tert-butylphenyl)-6,7-dimethoxyisoquinolin-1-yl]methyl]ethanimidamide has a molecular weight of 391.52 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-(3-tert-butylphenyl)-6,7-dimethoxyisoquinolin-1-yl]methyl]ethanimidamide is sourced from PubChem (CID 70651446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).