N-[3-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]propanamide

C23H26N4O4 — CID 17031031

About N-[3-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]propanamide

N-[3-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]propanamide (PubChem CID 17031031) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is N-[3-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]propanamide.

Molecular Properties

• Compound Name: N-[3-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]propanamide
• PubChem CID: 17031031
• Molecular Formula: C23H26N4O4
• Molecular Weight: 422.49 g/mol
• Exact Mass: 422.20
• IUPAC Name: N-[3-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]propanamide
• SMILES: CCC(=O)NCCCc1nc2ccccc2n1CC(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H26N4O4/c1-2-22(28)24-11-5-8-21-26-17-6-3-4-7-18(17)27(21)15-23(29)25-16-9-10-19-20(14-16)31-13-12-30-19/h3-4,6-7,9-10,14H,2,5,8,11-13,15H2,1H3,(H,24,28)(H,25,29)
• InChIKey: LRRRLIOCELJFQO-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.49
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]propanamide?

The IUPAC name of N-[3-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]propanamide (CID 17031031) is N-[3-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]propanamide.

What is the SMILES notation for N-[3-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]propanamide?

The canonical SMILES for N-[3-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]propanamide is CCC(=O)NCCCc1nc2ccccc2n1CC(=O)Nc1ccc2c(c1)OCCO2.

What is the InChIKey of N-[3-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]propanamide?

The InChIKey is LRRRLIOCELJFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-2-22(28)24-11-5-8-21-26-17-6-3-4-7-18(17)27(21)15-23(29)25-16-9-10-19-20(14-16)31-13-12-30-19/h3-4,6-7,9-10,14H,2,5,8,11-13,15H2,1H3,(H,24,28)(H,25,29).

What are the key properties of N-[3-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]propanamide?

N-[3-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]propanamide has a molecular weight of 422.49 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]propanamide is sourced from PubChem (CID 17031031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).