3-[[2-(4-methoxyphenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one

C24H31NO3 — CID 4838324

IUPAC3-[[2-(4-methoxyphenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
SMILESCOc1ccc(CCNCC2C(=O)OC3CC4(C)CCC=C(C)C4=CC32)cc1
InChIInChI=1S/C24H31NO3/c1-16-5-4-11-24(2)14-22-19(13-21(16)24)20(23(26)28-22)15-25-12-10-17-6-8-18(27-3)9-7-17/h5-9,13,19-20,22,25H,4,10-12,14-15H2,1-3H3
InChIKeySFYOLICYEJQSPC-UHFFFAOYSA-N
MW381.52 g/mol
LogP4.06
Rot. Bonds6

About 3-[[2-(4-methoxyphenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one

3-[[2-(4-methoxyphenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one (PubChem CID 4838324) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is 3-[[2-(4-methoxyphenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name3-[[2-(4-methoxyphenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
PubChem CID4838324
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Name3-[[2-(4-methoxyphenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
SMILESCOc1ccc(CCNCC2C(=O)OC3CC4(C)CCC=C(C)C4=CC32)cc1
InChIInChI=1S/C24H31NO3/c1-16-5-4-11-24(2)14-22-19(13-21(16)24)20(23(26)28-22)15-25-12-10-17-6-8-18(27-3)9-7-17/h5-9,13,19-20,22,25H,4,10-12,14-15H2,1-3H3
InChIKeySFYOLICYEJQSPC-UHFFFAOYSA-N
XLogP4.06
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-methoxyphenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of 3-[[2-(4-methoxyphenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one (CID 4838324) is 3-[[2-(4-methoxyphenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for 3-[[2-(4-methoxyphenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for 3-[[2-(4-methoxyphenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one is COc1ccc(CCNCC2C(=O)OC3CC4(C)CCC=C(C)C4=CC32)cc1.
What is the InChIKey of 3-[[2-(4-methoxyphenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is SFYOLICYEJQSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO3/c1-16-5-4-11-24(2)14-22-19(13-21(16)24)20(23(26)28-22)15-25-12-10-17-6-8-18(27-3)9-7-17/h5-9,13,19-20,22,25H,4,10-12,14-15H2,1-3H3.
What are the key properties of 3-[[2-(4-methoxyphenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one?
3-[[2-(4-methoxyphenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 381.52 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-methoxyphenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 4838324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).