N-methyl-4-[7-[2-(oxan-4-ylamino)ethoxy]benzo[e][1]benzofuran-1-yl]-5-oxopentanamide

C25H30N2O5 — CID 170030099

IUPACN-methyl-4-[7-[2-(oxan-4-ylamino)ethoxy]benzo[e][1]benzofuran-1-yl]-5-oxopentanamide
SMILESCNC(=O)CCC(C=O)c1coc2ccc3cc(OCCNC4CCOCC4)ccc3c12
InChIInChI=1S/C25H30N2O5/c1-26-24(29)7-3-18(15-28)22-16-32-23-6-2-17-14-20(4-5-21(17)25(22)23)31-13-10-27-19-8-11-30-12-9-19/h2,4-6,14-16,18-19,27H,3,7-13H2,1H3,(H,26,29)
InChIKeyCCVJGOPRJYKRPM-UHFFFAOYSA-N
MW438.52 g/mol
LogP3.54
Rot. Bonds10

About N-methyl-4-[7-[2-(oxan-4-ylamino)ethoxy]benzo[e][1]benzofuran-1-yl]-5-oxopentanamide

N-methyl-4-[7-[2-(oxan-4-ylamino)ethoxy]benzo[e][1]benzofuran-1-yl]-5-oxopentanamide (PubChem CID 170030099) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is N-methyl-4-[7-[2-(oxan-4-ylamino)ethoxy]benzo[e][1]benzofuran-1-yl]-5-oxopentanamide.

Molecular Properties

Compound NameN-methyl-4-[7-[2-(oxan-4-ylamino)ethoxy]benzo[e][1]benzofuran-1-yl]-5-oxopentanamide
PubChem CID170030099
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC NameN-methyl-4-[7-[2-(oxan-4-ylamino)ethoxy]benzo[e][1]benzofuran-1-yl]-5-oxopentanamide
SMILESCNC(=O)CCC(C=O)c1coc2ccc3cc(OCCNC4CCOCC4)ccc3c12
InChIInChI=1S/C25H30N2O5/c1-26-24(29)7-3-18(15-28)22-16-32-23-6-2-17-14-20(4-5-21(17)25(22)23)31-13-10-27-19-8-11-30-12-9-19/h2,4-6,14-16,18-19,27H,3,7-13H2,1H3,(H,26,29)
InChIKeyCCVJGOPRJYKRPM-UHFFFAOYSA-N
XLogP3.54
TPSA89.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[7-[2-(oxan-4-ylamino)ethoxy]benzo[e][1]benzofuran-1-yl]-5-oxopentanamide?
The IUPAC name of N-methyl-4-[7-[2-(oxan-4-ylamino)ethoxy]benzo[e][1]benzofuran-1-yl]-5-oxopentanamide (CID 170030099) is N-methyl-4-[7-[2-(oxan-4-ylamino)ethoxy]benzo[e][1]benzofuran-1-yl]-5-oxopentanamide.
What is the SMILES notation for N-methyl-4-[7-[2-(oxan-4-ylamino)ethoxy]benzo[e][1]benzofuran-1-yl]-5-oxopentanamide?
The canonical SMILES for N-methyl-4-[7-[2-(oxan-4-ylamino)ethoxy]benzo[e][1]benzofuran-1-yl]-5-oxopentanamide is CNC(=O)CCC(C=O)c1coc2ccc3cc(OCCNC4CCOCC4)ccc3c12.
What is the InChIKey of N-methyl-4-[7-[2-(oxan-4-ylamino)ethoxy]benzo[e][1]benzofuran-1-yl]-5-oxopentanamide?
The InChIKey is CCVJGOPRJYKRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-26-24(29)7-3-18(15-28)22-16-32-23-6-2-17-14-20(4-5-21(17)25(22)23)31-13-10-27-19-8-11-30-12-9-19/h2,4-6,14-16,18-19,27H,3,7-13H2,1H3,(H,26,29).
What are the key properties of N-methyl-4-[7-[2-(oxan-4-ylamino)ethoxy]benzo[e][1]benzofuran-1-yl]-5-oxopentanamide?
N-methyl-4-[7-[2-(oxan-4-ylamino)ethoxy]benzo[e][1]benzofuran-1-yl]-5-oxopentanamide has a molecular weight of 438.52 g/mol, XLogP of 3.54, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[7-[2-(oxan-4-ylamino)ethoxy]benzo[e][1]benzofuran-1-yl]-5-oxopentanamide is sourced from PubChem (CID 170030099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).