1-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C22H27NO4 — CID 4245801

IUPAC1-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCCc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(C)=O)cc1
InChIInChI=1S/C22H27NO4/c1-5-16-6-8-18(9-7-16)27-14-20-19-13-22(26-4)21(25-3)12-17(19)10-11-23(20)15(2)24/h6-9,12-13,20H,5,10-11,14H2,1-4H3
InChIKeyFMOYCQHZZNIKNU-UHFFFAOYSA-N
MW369.46 g/mol
LogP3.79
Rot. Bonds6

About 1-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

1-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 4245801) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is 1-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID4245801
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name1-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCCc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(C)=O)cc1
InChIInChI=1S/C22H27NO4/c1-5-16-6-8-18(9-7-16)27-14-20-19-13-22(26-4)21(25-3)12-17(19)10-11-23(20)15(2)24/h6-9,12-13,20H,5,10-11,14H2,1-4H3
InChIKeyFMOYCQHZZNIKNU-UHFFFAOYSA-N
XLogP3.79
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 1-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 4245801) is 1-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 1-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 1-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CCc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(C)=O)cc1.
What is the InChIKey of 1-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is FMOYCQHZZNIKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-5-16-6-8-18(9-7-16)27-14-20-19-13-22(26-4)21(25-3)12-17(19)10-11-23(20)15(2)24/h6-9,12-13,20H,5,10-11,14H2,1-4H3.
What are the key properties of 1-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
1-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 369.46 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 4245801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).