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

C23H29NO3 — CID 3468584

IUPAC3-[[(4-methoxyphenyl)methylamino]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
SMILESCOc1ccc(CNCC2C(=O)OC3CC4(C)CCC=C(C)C4=CC32)cc1
InChIInChI=1S/C23H29NO3/c1-15-5-4-10-23(2)12-21-18(11-20(15)23)19(22(25)27-21)14-24-13-16-6-8-17(26-3)9-7-16/h5-9,11,18-19,21,24H,4,10,12-14H2,1-3H3
InChIKeyHSKOMYSWFSXSNI-UHFFFAOYSA-N
MW367.49 g/mol
LogP4.02
Rot. Bonds5

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

3-[[(4-methoxyphenyl)methylamino]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one (PubChem CID 3468584) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is 3-[[(4-methoxyphenyl)methylamino]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name3-[[(4-methoxyphenyl)methylamino]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
PubChem CID3468584
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name3-[[(4-methoxyphenyl)methylamino]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
SMILESCOc1ccc(CNCC2C(=O)OC3CC4(C)CCC=C(C)C4=CC32)cc1
InChIInChI=1S/C23H29NO3/c1-15-5-4-10-23(2)12-21-18(11-20(15)23)19(22(25)27-21)14-24-13-16-6-8-17(26-3)9-7-16/h5-9,11,18-19,21,24H,4,10,12-14H2,1-3H3
InChIKeyHSKOMYSWFSXSNI-UHFFFAOYSA-N
XLogP4.02
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4-methoxyphenyl)methylamino]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of 3-[[(4-methoxyphenyl)methylamino]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one (CID 3468584) is 3-[[(4-methoxyphenyl)methylamino]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for 3-[[(4-methoxyphenyl)methylamino]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for 3-[[(4-methoxyphenyl)methylamino]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one is COc1ccc(CNCC2C(=O)OC3CC4(C)CCC=C(C)C4=CC32)cc1.
What is the InChIKey of 3-[[(4-methoxyphenyl)methylamino]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is HSKOMYSWFSXSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3/c1-15-5-4-10-23(2)12-21-18(11-20(15)23)19(22(25)27-21)14-24-13-16-6-8-17(26-3)9-7-16/h5-9,11,18-19,21,24H,4,10,12-14H2,1-3H3.
What are the key properties of 3-[[(4-methoxyphenyl)methylamino]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one?
3-[[(4-methoxyphenyl)methylamino]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 367.49 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-methoxyphenyl)methylamino]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 3468584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).