N-[(1R)-1-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]benzimidazol-2-yl]ethyl]benzamide

C25H22N4O4 — CID 41184023

About N-[(1R)-1-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]benzimidazol-2-yl]ethyl]benzamide

N-[(1R)-1-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]benzimidazol-2-yl]ethyl]benzamide (PubChem CID 41184023) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is N-[(1R)-1-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]benzimidazol-2-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]benzimidazol-2-yl]ethyl]benzamide
• PubChem CID: 41184023
• Molecular Formula: C25H22N4O4
• Molecular Weight: 442.48 g/mol
• Exact Mass: 442.16
• IUPAC Name: N-[(1R)-1-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]benzimidazol-2-yl]ethyl]benzamide
• SMILES: C[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H22N4O4/c1-16(26-25(31)17-7-3-2-4-8-17)24-28-19-9-5-6-10-20(19)29(24)14-23(30)27-18-11-12-21-22(13-18)33-15-32-21/h2-13,16H,14-15H2,1H3,(H,26,31)(H,27,30)/t16-/m1/s1
• InChIKey: MSIRFOVKDOCXTG-MRXNPFEDSA-N
• XLogP: 3.89
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.48
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]benzimidazol-2-yl]ethyl]benzamide?

The IUPAC name of N-[(1R)-1-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]benzimidazol-2-yl]ethyl]benzamide (CID 41184023) is N-[(1R)-1-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]benzimidazol-2-yl]ethyl]benzamide.

What is the SMILES notation for N-[(1R)-1-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]benzimidazol-2-yl]ethyl]benzamide?

The canonical SMILES for N-[(1R)-1-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]benzimidazol-2-yl]ethyl]benzamide is C[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)Nc1ccc2c(c1)OCO2.

What is the InChIKey of N-[(1R)-1-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]benzimidazol-2-yl]ethyl]benzamide?

The InChIKey is MSIRFOVKDOCXTG-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-16(26-25(31)17-7-3-2-4-8-17)24-28-19-9-5-6-10-20(19)29(24)14-23(30)27-18-11-12-21-22(13-18)33-15-32-21/h2-13,16H,14-15H2,1H3,(H,26,31)(H,27,30)/t16-/m1/s1.

What are the key properties of N-[(1R)-1-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]benzimidazol-2-yl]ethyl]benzamide?

N-[(1R)-1-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]benzimidazol-2-yl]ethyl]benzamide has a molecular weight of 442.48 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]benzimidazol-2-yl]ethyl]benzamide is sourced from PubChem (CID 41184023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).