N,N-diethyl-2-[3-(2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)phenoxy]ethanamine

C23H30N2O3 — CID 4274536

IUPACN,N-diethyl-2-[3-(2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)phenoxy]ethanamine
SMILESCCN(CC)CCOc1cccc(C2NCCc3cc4c(cc32)OCCO4)c1
InChIInChI=1S/C23H30N2O3/c1-3-25(4-2)10-11-26-19-7-5-6-18(14-19)23-20-16-22-21(27-12-13-28-22)15-17(20)8-9-24-23/h5-7,14-16,23-24H,3-4,8-13H2,1-2H3
InChIKeyHTKDZUZWCSAGEB-UHFFFAOYSA-N
MW382.50 g/mol
LogP3.41
Rot. Bonds7

About N,N-diethyl-2-[3-(2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)phenoxy]ethanamine

N,N-diethyl-2-[3-(2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)phenoxy]ethanamine (PubChem CID 4274536) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is N,N-diethyl-2-[3-(2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)phenoxy]ethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-[3-(2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)phenoxy]ethanamine
PubChem CID4274536
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC NameN,N-diethyl-2-[3-(2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)phenoxy]ethanamine
SMILESCCN(CC)CCOc1cccc(C2NCCc3cc4c(cc32)OCCO4)c1
InChIInChI=1S/C23H30N2O3/c1-3-25(4-2)10-11-26-19-7-5-6-18(14-19)23-20-16-22-21(27-12-13-28-22)15-17(20)8-9-24-23/h5-7,14-16,23-24H,3-4,8-13H2,1-2H3
InChIKeyHTKDZUZWCSAGEB-UHFFFAOYSA-N
XLogP3.41
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N,N-diethyl-2-[3-(2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)phenoxy]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(6-ethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenoxy]-N,N-diethylethanamine
CID 5132906
N,N-diethyl-2-[[1-[3-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]ethanamine
CID 5022953
6-(3-methylphenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
CID 3615121
2-[[1-(4-bromophenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine
CID 4319798
(6S)-6-phenyl-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
CID 42056106
2-[4-(2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-2-methoxyphenoxy]-N,N-dimethylethanamine
CID 3943467
1-(3-butoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 4008322
3-[[1-[3-[2-(dimethylamino)ethoxy]phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine
CID 4001173
N,N-diethyl-2-[(6-methoxy-1-naphthalen-2-yl-1,2,3,4-tetrahydroisoquinolin-7-yl)oxy]ethanamine
CID 5043024
1-(3-butoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 3640554
6-(3-nitrophenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
CID 3918709
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 90485288

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[3-(2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)phenoxy]ethanamine?
The IUPAC name of N,N-diethyl-2-[3-(2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)phenoxy]ethanamine (CID 4274536) is N,N-diethyl-2-[3-(2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)phenoxy]ethanamine.
What is the SMILES notation for N,N-diethyl-2-[3-(2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)phenoxy]ethanamine?
The canonical SMILES for N,N-diethyl-2-[3-(2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)phenoxy]ethanamine is CCN(CC)CCOc1cccc(C2NCCc3cc4c(cc32)OCCO4)c1.
What is the InChIKey of N,N-diethyl-2-[3-(2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)phenoxy]ethanamine?
The InChIKey is HTKDZUZWCSAGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-3-25(4-2)10-11-26-19-7-5-6-18(14-19)23-20-16-22-21(27-12-13-28-22)15-17(20)8-9-24-23/h5-7,14-16,23-24H,3-4,8-13H2,1-2H3.
What are the key properties of N,N-diethyl-2-[3-(2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)phenoxy]ethanamine?
N,N-diethyl-2-[3-(2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)phenoxy]ethanamine has a molecular weight of 382.50 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[3-(2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)phenoxy]ethanamine is sourced from PubChem (CID 4274536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).