3-[[2-(2-methoxyphenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C24H33NO3 — CID 3804515

IUPAC3-[[2-(2-methoxyphenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCOc1ccccc1CCNCC1C(=O)OC2CC3(C)CCCC(C)C3=CC21
InChIInChI=1S/C24H33NO3/c1-16-7-6-11-24(2)14-22-18(13-20(16)24)19(23(26)28-22)15-25-12-10-17-8-4-5-9-21(17)27-3/h4-5,8-9,13,16,18-19,22,25H,6-7,10-12,14-15H2,1-3H3
InChIKeyOIPXGHPONYZIRJ-UHFFFAOYSA-N
MW383.53 g/mol
LogP4.14
Rot. Bonds6

About 3-[[2-(2-methoxyphenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

3-[[2-(2-methoxyphenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 3804515) has the molecular formula C24H33NO3 and a molecular weight of 383.53 g/mol. Its IUPAC name is 3-[[2-(2-methoxyphenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name3-[[2-(2-methoxyphenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID3804515
Molecular FormulaC24H33NO3
Molecular Weight383.53 g/mol
Exact Mass383.25
IUPAC Name3-[[2-(2-methoxyphenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCOc1ccccc1CCNCC1C(=O)OC2CC3(C)CCCC(C)C3=CC21
InChIInChI=1S/C24H33NO3/c1-16-7-6-11-24(2)14-22-18(13-20(16)24)19(23(26)28-22)15-25-12-10-17-8-4-5-9-21(17)27-3/h4-5,8-9,13,16,18-19,22,25H,6-7,10-12,14-15H2,1-3H3
InChIKeyOIPXGHPONYZIRJ-UHFFFAOYSA-N
XLogP4.14
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S,3aR,5S,8aR,9aR)-3-[[2-(4-fluorophenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 6575573
3-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 4310439
(3R,3aS,5R,8aR,9aS)-3-[[3-(dibutylamino)propylamino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 51666790
(3S,3aR,5R,8aR,9aS)-3-[[3-(dibutylamino)propylamino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 51666792
(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[[[(1S)-1-phenylethyl]amino]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 6851168
4-[(5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methylamino]-1,2-oxazolidin-3-one
CID 3707659
(3S,3aR,4aR,5R,8aR,9aR)-3-[[2-(2-methoxyphenyl)ethylamino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 11874986
(3S,3aR,8aR,9aR)-3-[[2-(2-methoxyphenyl)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 132762751
(3S,3aS,4aR,8aR,9aR)-3-[[2-(2-methoxyphenyl)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 162999617
(3S,3aR,5S,8aR,9aR)-3-[[(2,5-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 28923832
(3S,3aR,5S,8aR,9aR)-3-[[[(1S,2R)-2-(furan-2-ylmethyl)cyclohexyl]amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 6572854
(3S,3aR,5S,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 40825612

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-methoxyphenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of 3-[[2-(2-methoxyphenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 3804515) is 3-[[2-(2-methoxyphenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for 3-[[2-(2-methoxyphenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for 3-[[2-(2-methoxyphenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is COc1ccccc1CCNCC1C(=O)OC2CC3(C)CCCC(C)C3=CC21.
What is the InChIKey of 3-[[2-(2-methoxyphenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is OIPXGHPONYZIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO3/c1-16-7-6-11-24(2)14-22-18(13-20(16)24)19(23(26)28-22)15-25-12-10-17-8-4-5-9-21(17)27-3/h4-5,8-9,13,16,18-19,22,25H,6-7,10-12,14-15H2,1-3H3.
What are the key properties of 3-[[2-(2-methoxyphenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
3-[[2-(2-methoxyphenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 383.53 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-methoxyphenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 3804515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).