(4aS,8aS)-4-(4-ethoxy-3-methoxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride

C19H32Cl2N2O2 — CID 71747906

IUPAC(4aS,8aS)-4-(4-ethoxy-3-methoxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride
SMILESCCOc1ccc(N2CC(C)(C)N[C@H]3CCCC[C@@H]32)cc1OC.Cl.Cl
InChIInChI=1S/C19H30N2O2.2ClH/c1-5-23-17-11-10-14(12-18(17)22-4)21-13-19(2,3)20-15-8-6-7-9-16(15)21;;/h10-12,15-16,20H,5-9,13H2,1-4H3;2*1H/t15-,16-;;/m0../s1
InChIKeyMAOPGZDINXSKHA-SXBSVMRRSA-N
MW391.38 g/mol
LogP4.44
Rot. Bonds4

About (4aS,8aS)-4-(4-ethoxy-3-methoxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride

(4aS,8aS)-4-(4-ethoxy-3-methoxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride (PubChem CID 71747906) has the molecular formula C19H32Cl2N2O2 and a molecular weight of 391.38 g/mol. Its IUPAC name is (4aS,8aS)-4-(4-ethoxy-3-methoxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride.

Molecular Properties

Compound Name(4aS,8aS)-4-(4-ethoxy-3-methoxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride
PubChem CID71747906
Molecular FormulaC19H32Cl2N2O2
Molecular Weight391.38 g/mol
Exact Mass390.18
IUPAC Name(4aS,8aS)-4-(4-ethoxy-3-methoxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride
SMILESCCOc1ccc(N2CC(C)(C)N[C@H]3CCCC[C@@H]32)cc1OC.Cl.Cl
InChIInChI=1S/C19H30N2O2.2ClH/c1-5-23-17-11-10-14(12-18(17)22-4)21-13-19(2,3)20-15-8-6-7-9-16(15)21;;/h10-12,15-16,20H,5-9,13H2,1-4H3;2*1H/t15-,16-;;/m0../s1
InChIKeyMAOPGZDINXSKHA-SXBSVMRRSA-N
XLogP4.44
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(4aR,8aS)-4-(3-chloro-4-cyclopropyloxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride
CID 71747356
(8aS)-4-[4-(difluoromethoxy)-3-fluorophenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
CID 118474875
(4aS,8aS)-4-[3-chloro-4-(methoxymethyl)phenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
CID 71747726
(4aS,8aS)-4-(4-cyclopropyloxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
CID 71747728
(4aR,8aR)-4-[4-(difluoromethyl)-3-fluorophenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride
CID 71745384
(4aR,8aS)-4-(3-chloro-4-iodophenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
CID 118474856
(4aR,8aR)-2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
CID 71745576
(4aS,8aS)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
CID 71747547
(4aR,8aR)-4-[7-(difluoromethoxy)naphthalen-2-yl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
CID 71745378
[2-[4-[(4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-methylphenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane
CID 172541609
[2-[4-[(4aS,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-chlorophenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane
CID 172541642
1-(4-ethoxy-3-methoxyphenyl)piperazine
CID 70276444

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-4-(4-ethoxy-3-methoxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride?
The IUPAC name of (4aS,8aS)-4-(4-ethoxy-3-methoxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride (CID 71747906) is (4aS,8aS)-4-(4-ethoxy-3-methoxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride.
What is the SMILES notation for (4aS,8aS)-4-(4-ethoxy-3-methoxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride?
The canonical SMILES for (4aS,8aS)-4-(4-ethoxy-3-methoxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride is CCOc1ccc(N2CC(C)(C)N[C@H]3CCCC[C@@H]32)cc1OC.Cl.Cl.
What is the InChIKey of (4aS,8aS)-4-(4-ethoxy-3-methoxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride?
The InChIKey is MAOPGZDINXSKHA-SXBSVMRRSA-N. The full InChI is InChI=1S/C19H30N2O2.2ClH/c1-5-23-17-11-10-14(12-18(17)22-4)21-13-19(2,3)20-15-8-6-7-9-16(15)21;;/h10-12,15-16,20H,5-9,13H2,1-4H3;2*1H/t15-,16-;;/m0../s1.
What are the key properties of (4aS,8aS)-4-(4-ethoxy-3-methoxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride?
(4aS,8aS)-4-(4-ethoxy-3-methoxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride has a molecular weight of 391.38 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-4-(4-ethoxy-3-methoxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride is sourced from PubChem (CID 71747906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).