4-(difluoromethoxy)-N'-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-3-methoxybenzenecarboximidamide

C22H25F2N3O6 — CID 55501214

IUPAC4-(difluoromethoxy)-N'-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-3-methoxybenzenecarboximidamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)CON=C(N)c1ccc(OC(F)F)c(OC)c1)CC2
InChIInChI=1S/C22H25F2N3O6/c1-29-17-9-14(4-5-16(17)33-22(23)24)21(25)26-32-12-20(28)27-7-6-13-8-18(30-2)19(31-3)10-15(13)11-27/h4-5,8-10,22H,6-7,11-12H2,1-3H3,(H2,25,26)
InChIKeyUIPRPEUHIFXHRA-UHFFFAOYSA-N
MW465.45 g/mol
LogP2.54
Rot. Bonds9

About 4-(difluoromethoxy)-N'-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-3-methoxybenzenecarboximidamide

4-(difluoromethoxy)-N'-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-3-methoxybenzenecarboximidamide (PubChem CID 55501214) has the molecular formula C22H25F2N3O6 and a molecular weight of 465.45 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N'-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-3-methoxybenzenecarboximidamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N'-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-3-methoxybenzenecarboximidamide
PubChem CID55501214
Molecular FormulaC22H25F2N3O6
Molecular Weight465.45 g/mol
Exact Mass465.17
IUPAC Name4-(difluoromethoxy)-N'-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-3-methoxybenzenecarboximidamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)CON=C(N)c1ccc(OC(F)F)c(OC)c1)CC2
InChIInChI=1S/C22H25F2N3O6/c1-29-17-9-14(4-5-16(17)33-22(23)24)21(25)26-32-12-20(28)27-7-6-13-8-18(30-2)19(31-3)10-15(13)11-27/h4-5,8-10,22H,6-7,11-12H2,1-3H3,(H2,25,26)
InChIKeyUIPRPEUHIFXHRA-UHFFFAOYSA-N
XLogP2.54
TPSA104.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-acetyl-2-methoxyphenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 24681035
2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 24606467
2-[[amino-[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]amino]oxy-N-(2-methoxy-5-methylphenyl)acetamide
CID 75134683
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4-difluorobenzoate
CID 9490767
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,5-dichlorobenzoate
CID 18776698
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,5-difluorobenzoate
CID 8807770
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methoxyphenyl)butane-1,4-dione
CID 49015114
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
methyl 3-bromo-4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate
CID 24651305
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-ethoxy-4-methoxyphenyl)methanone
CID 38409242
4-(difluoromethoxy)-N'-[(2-fluorophenyl)methoxy]-3-methoxybenzenecarboximidamide
CID 95568429
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-naphthalen-2-yloxyethanone
CID 24682063

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N'-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-3-methoxybenzenecarboximidamide?
The IUPAC name of 4-(difluoromethoxy)-N'-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-3-methoxybenzenecarboximidamide (CID 55501214) is 4-(difluoromethoxy)-N'-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-3-methoxybenzenecarboximidamide.
What is the SMILES notation for 4-(difluoromethoxy)-N'-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-3-methoxybenzenecarboximidamide?
The canonical SMILES for 4-(difluoromethoxy)-N'-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-3-methoxybenzenecarboximidamide is COc1cc2c(cc1OC)CN(C(=O)CON=C(N)c1ccc(OC(F)F)c(OC)c1)CC2.
What is the InChIKey of 4-(difluoromethoxy)-N'-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-3-methoxybenzenecarboximidamide?
The InChIKey is UIPRPEUHIFXHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O6/c1-29-17-9-14(4-5-16(17)33-22(23)24)21(25)26-32-12-20(28)27-7-6-13-8-18(30-2)19(31-3)10-15(13)11-27/h4-5,8-10,22H,6-7,11-12H2,1-3H3,(H2,25,26).
What are the key properties of 4-(difluoromethoxy)-N'-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-3-methoxybenzenecarboximidamide?
4-(difluoromethoxy)-N'-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-3-methoxybenzenecarboximidamide has a molecular weight of 465.45 g/mol, XLogP of 2.54, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N'-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-3-methoxybenzenecarboximidamide is sourced from PubChem (CID 55501214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).