1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-ethylanilino)ethanone

C21H26N2O3 — CID 109005439

IUPAC1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-ethylanilino)ethanone
SMILESCCc1ccccc1NCC(=O)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C21H26N2O3/c1-4-15-7-5-6-8-18(15)22-13-21(24)23-10-9-16-11-19(25-2)20(26-3)12-17(16)14-23/h5-8,11-12,22H,4,9-10,13-14H2,1-3H3
InChIKeyPFJDUPRUCUHGSF-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.26
Rot. Bonds6

About 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-ethylanilino)ethanone

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-ethylanilino)ethanone (PubChem CID 109005439) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-ethylanilino)ethanone.

Molecular Properties

Compound Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-ethylanilino)ethanone
PubChem CID109005439
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-ethylanilino)ethanone
SMILESCCc1ccccc1NCC(=O)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C21H26N2O3/c1-4-15-7-5-6-8-18(15)22-13-21(24)23-10-9-16-11-19(25-2)20(26-3)12-17(16)14-23/h5-8,11-12,22H,4,9-10,13-14H2,1-3H3
InChIKeyPFJDUPRUCUHGSF-UHFFFAOYSA-N
XLogP3.26
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methoxyanilino)ethanone
CID 109005463
2-(butan-2-ylamino)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 108993364
methyl N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamate
CID 110370976
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,4,6-trimethylanilino)ethanone
CID 109005444
2-(4-chloro-2,5-dimethoxyanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 47005253
ethyl N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamate
CID 110370977
3-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzonitrile
CID 109005500
2-(2-ethylanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 28583393
1-(4-acetylpiperazin-1-yl)-2-(2-ethylanilino)ethanone
CID 108996156
2-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]benzonitrile
CID 109031238
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-N-phenylpropanamide
CID 108951390
methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-ethylanilino)ethanone?
The IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-ethylanilino)ethanone (CID 109005439) is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-ethylanilino)ethanone.
What is the SMILES notation for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-ethylanilino)ethanone?
The canonical SMILES for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-ethylanilino)ethanone is CCc1ccccc1NCC(=O)N1CCc2cc(OC)c(OC)cc2C1.
What is the InChIKey of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-ethylanilino)ethanone?
The InChIKey is PFJDUPRUCUHGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-4-15-7-5-6-8-18(15)22-13-21(24)23-10-9-16-11-19(25-2)20(26-3)12-17(16)14-23/h5-8,11-12,22H,4,9-10,13-14H2,1-3H3.
What are the key properties of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-ethylanilino)ethanone?
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-ethylanilino)ethanone has a molecular weight of 354.45 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-ethylanilino)ethanone is sourced from PubChem (CID 109005439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).