N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide

C23H30N2O5 — CID 46575837

IUPACN-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
SMILESCC1(C)Cc2cccc(OCCNC(=O)CCN3C(=O)C4CCCCC4C3=O)c2O1
InChIInChI=1S/C23H30N2O5/c1-23(2)14-15-6-5-9-18(20(15)30-23)29-13-11-24-19(26)10-12-25-21(27)16-7-3-4-8-17(16)22(25)28/h5-6,9,16-17H,3-4,7-8,10-14H2,1-2H3,(H,24,26)
InChIKeyIBDWOTMOYBMVGS-UHFFFAOYSA-N
MW414.50 g/mol
LogP2.46
Rot. Bonds7

About N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide

N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide (PubChem CID 46575837) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
PubChem CID46575837
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC NameN-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
SMILESCC1(C)Cc2cccc(OCCNC(=O)CCN3C(=O)C4CCCCC4C3=O)c2O1
InChIInChI=1S/C23H30N2O5/c1-23(2)14-15-6-5-9-18(20(15)30-23)29-13-11-24-19(26)10-12-25-21(27)16-7-3-4-8-17(16)22(25)28/h5-6,9,16-17H,3-4,7-8,10-14H2,1-2H3,(H,24,26)
InChIKeyIBDWOTMOYBMVGS-UHFFFAOYSA-N
XLogP2.46
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
The IUPAC name of N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide (CID 46575837) is N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide.
What is the SMILES notation for N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
The canonical SMILES for N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide is CC1(C)Cc2cccc(OCCNC(=O)CCN3C(=O)C4CCCCC4C3=O)c2O1.
What is the InChIKey of N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
The InChIKey is IBDWOTMOYBMVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-23(2)14-15-6-5-9-18(20(15)30-23)29-13-11-24-19(26)10-12-25-21(27)16-7-3-4-8-17(16)22(25)28/h5-6,9,16-17H,3-4,7-8,10-14H2,1-2H3,(H,24,26).
What are the key properties of N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide has a molecular weight of 414.50 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide is sourced from PubChem (CID 46575837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).