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

C27H26N4O4 — CID 17029810

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

N-[1-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide (PubChem CID 17029810) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is N-[1-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[1-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide
• PubChem CID: 17029810
• Molecular Formula: C27H26N4O4
• Molecular Weight: 470.53 g/mol
• Exact Mass: 470.20
• IUPAC Name: N-[1-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide
• SMILES: Cc1ccccc1C(=O)NC(C)c1nc2ccccc2n1CC(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C27H26N4O4/c1-17-7-3-4-8-20(17)27(33)28-18(2)26-30-21-9-5-6-10-22(21)31(26)16-25(32)29-19-11-12-23-24(15-19)35-14-13-34-23/h3-12,15,18H,13-14,16H2,1-2H3,(H,28,33)(H,29,32)
• InChIKey: CARLADFLIKMYLG-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.53
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[1-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide (CID 17029810) is N-[1-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide.

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

The canonical SMILES for N-[1-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide is Cc1ccccc1C(=O)NC(C)c1nc2ccccc2n1CC(=O)Nc1ccc2c(c1)OCCO2.

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

The InChIKey is CARLADFLIKMYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-17-7-3-4-8-20(17)27(33)28-18(2)26-30-21-9-5-6-10-22(21)31(26)16-25(32)29-19-11-12-23-24(15-19)35-14-13-34-23/h3-12,15,18H,13-14,16H2,1-2H3,(H,28,33)(H,29,32).

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

N-[1-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide has a molecular weight of 470.53 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide is sourced from PubChem (CID 17029810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).