1-(2,4-dimethylphenyl)-N-ethyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

C21H26N2O2 — CID 163283500

IUPAC1-(2,4-dimethylphenyl)-N-ethyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCNC(=O)N1CCc2cc(OC)ccc2C1c1ccc(C)cc1C
InChIInChI=1S/C21H26N2O2/c1-5-22-21(24)23-11-10-16-13-17(25-4)7-9-19(16)20(23)18-8-6-14(2)12-15(18)3/h6-9,12-13,20H,5,10-11H2,1-4H3,(H,22,24)
InChIKeyDMCCHLNIJAWDCF-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.99
Rot. Bonds3

About 1-(2,4-dimethylphenyl)-N-ethyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

1-(2,4-dimethylphenyl)-N-ethyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 163283500) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-N-ethyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-N-ethyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID163283500
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name1-(2,4-dimethylphenyl)-N-ethyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCNC(=O)N1CCc2cc(OC)ccc2C1c1ccc(C)cc1C
InChIInChI=1S/C21H26N2O2/c1-5-22-21(24)23-11-10-16-13-17(25-4)7-9-19(16)20(23)18-8-6-14(2)12-15(18)3/h6-9,12-13,20H,5,10-11H2,1-4H3,(H,22,24)
InChIKeyDMCCHLNIJAWDCF-UHFFFAOYSA-N
XLogP3.99
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,4-dimethylphenyl)-N-ethyl-6-methoxy-7-(2-pyrazin-2-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 142620496
1-[1-(2,4-dimethylphenyl)-7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 167581063
methyl 1-(2,4-dimethylphenyl)-7-methoxy-2-(1,3-oxazol-4-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 142620458
1-(2,4-dimethylphenyl)-7-[2-(3-hydroxy-5-methoxyphenyl)ethoxy]-6-methoxy-N-(1,3-oxazol-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155471754
N-butan-2-yl-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110633711
7-[2-(2,3-dihydro-1H-inden-5-yl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155329434
1-[1-(3,5-dimethoxyphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 11210018
(1R)-N-(4-methoxy-2-methylphenyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92768400
2-O-tert-butyl 6-O-methyl 1-(2,4-dimethylphenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate
CID 146910710
2-O-tert-butyl 1-O-ethyl 6-methoxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 118622757
(1S)-N-[(3-methoxyphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 168865360
7-[2-(3-amino-4-methoxyphenyl)ethoxy]-N-ethyl-6-methoxy-1-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;ethane
CID 155573482

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-N-ethyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 1-(2,4-dimethylphenyl)-N-ethyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 163283500) is 1-(2,4-dimethylphenyl)-N-ethyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-N-ethyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 1-(2,4-dimethylphenyl)-N-ethyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide is CCNC(=O)N1CCc2cc(OC)ccc2C1c1ccc(C)cc1C.
What is the InChIKey of 1-(2,4-dimethylphenyl)-N-ethyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is DMCCHLNIJAWDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-5-22-21(24)23-11-10-16-13-17(25-4)7-9-19(16)20(23)18-8-6-14(2)12-15(18)3/h6-9,12-13,20H,5,10-11H2,1-4H3,(H,22,24).
What are the key properties of 1-(2,4-dimethylphenyl)-N-ethyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
1-(2,4-dimethylphenyl)-N-ethyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 338.45 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-N-ethyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 163283500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).