1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(4-fluorophenoxy)ethyl-methylamino]propan-1-one

C21H25FN2O2 — CID 112798069

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(4-fluorophenoxy)ethyl-methylamino]propan-1-one
SMILESCC(C(=O)N1CCc2ccccc2C1)N(C)CCOc1ccc(F)cc1
InChIInChI=1S/C21H25FN2O2/c1-16(23(2)13-14-26-20-9-7-19(22)8-10-20)21(25)24-12-11-17-5-3-4-6-18(17)15-24/h3-10,16H,11-15H2,1-2H3
InChIKeyYXKCELNFCJDRNB-UHFFFAOYSA-N
MW356.44 g/mol
LogP3.11
Rot. Bonds6

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(4-fluorophenoxy)ethyl-methylamino]propan-1-one

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(4-fluorophenoxy)ethyl-methylamino]propan-1-one (PubChem CID 112798069) has the molecular formula C21H25FN2O2 and a molecular weight of 356.44 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(4-fluorophenoxy)ethyl-methylamino]propan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(4-fluorophenoxy)ethyl-methylamino]propan-1-one
PubChem CID112798069
Molecular FormulaC21H25FN2O2
Molecular Weight356.44 g/mol
Exact Mass356.19
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(4-fluorophenoxy)ethyl-methylamino]propan-1-one
SMILESCC(C(=O)N1CCc2ccccc2C1)N(C)CCOc1ccc(F)cc1
InChIInChI=1S/C21H25FN2O2/c1-16(23(2)13-14-26-20-9-7-19(22)8-10-20)21(25)24-12-11-17-5-3-4-6-18(17)15-24/h3-10,16H,11-15H2,1-2H3
InChIKeyYXKCELNFCJDRNB-UHFFFAOYSA-N
XLogP3.11
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(4-fluorophenoxy)ethyl-methylamino]propan-1-one with MolForge

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Related Compounds

methyl (2R)-3-[[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylamino]-2-methylpropanoate
CID 97237363
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-ethyl-1,3-thiazol-2-yl)methyl-methylamino]propan-1-one
CID 97059512
N-[1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-2-phenoxyacetamide
CID 166180934
N-benzyl-2-[2-(4-fluorophenoxy)ethyl-methylamino]propanamide
CID 74519943
2-[2-(4-fluorophenoxy)ethyl-methylamino]-N-(methylcarbamoyl)propanamide
CID 17399068
N-[1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 24736914
2-[3-(4-fluorophenoxy)propyl-methylamino]propanamide
CID 46444990
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-N-(3-fluorophenyl)methanesulfonamide
CID 95196405
fluorobenzene;[1-hydroxy-3-[methyl(2-methylpropyl)amino]prop-1-en-2-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155741945
2-[2-(4-fluorophenoxy)ethyl-methylamino]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 55431470
4-[2-[2-(4-fluorophenoxy)ethyl-methylamino]acetyl]-N-phenylpiperazine-1-carboxamide
CID 24507656
3-[2-(4-fluorophenoxy)ethyl-methylamino]-2-methylpropanoic acid
CID 55007792

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(4-fluorophenoxy)ethyl-methylamino]propan-1-one?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(4-fluorophenoxy)ethyl-methylamino]propan-1-one (CID 112798069) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(4-fluorophenoxy)ethyl-methylamino]propan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(4-fluorophenoxy)ethyl-methylamino]propan-1-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(4-fluorophenoxy)ethyl-methylamino]propan-1-one is CC(C(=O)N1CCc2ccccc2C1)N(C)CCOc1ccc(F)cc1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(4-fluorophenoxy)ethyl-methylamino]propan-1-one?
The InChIKey is YXKCELNFCJDRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O2/c1-16(23(2)13-14-26-20-9-7-19(22)8-10-20)21(25)24-12-11-17-5-3-4-6-18(17)15-24/h3-10,16H,11-15H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(4-fluorophenoxy)ethyl-methylamino]propan-1-one?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(4-fluorophenoxy)ethyl-methylamino]propan-1-one has a molecular weight of 356.44 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(4-fluorophenoxy)ethyl-methylamino]propan-1-one is sourced from PubChem (CID 112798069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).