(2S)-2-[2-[(2-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-N-(furan-2-ylmethyl)butanamide

C25H26ClN3O2 — CID 93301530

About (2S)-2-[2-[(2-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-N-(furan-2-ylmethyl)butanamide

(2S)-2-[2-[(2-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-N-(furan-2-ylmethyl)butanamide (PubChem CID 93301530) has the molecular formula C25H26ClN3O2 and a molecular weight of 435.96 g/mol. Its IUPAC name is (2S)-2-[2-[(2-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-N-(furan-2-ylmethyl)butanamide.

Molecular Properties

• Compound Name: (2S)-2-[2-[(2-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-N-(furan-2-ylmethyl)butanamide
• PubChem CID: 93301530
• Molecular Formula: C25H26ClN3O2
• Molecular Weight: 435.96 g/mol
• Exact Mass: 435.17
• IUPAC Name: (2S)-2-[2-[(2-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-N-(furan-2-ylmethyl)butanamide
• SMILES: CC[C@@H](C(=O)NCc1ccco1)n1c(Cc2ccccc2Cl)nc2cc(C)c(C)cc21
• InChI: InChI=1S/C25H26ClN3O2/c1-4-22(25(30)27-15-19-9-7-11-31-19)29-23-13-17(3)16(2)12-21(23)28-24(29)14-18-8-5-6-10-20(18)26/h5-13,22H,4,14-15H2,1-3H3,(H,27,30)/t22-/m0/s1
• InChIKey: RMAPGEUQKLCASY-QFIPXVFZSA-N
• XLogP: 5.76
• TPSA: 60.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.96
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(2-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-N-(furan-2-ylmethyl)butanamide?

The IUPAC name of (2S)-2-[2-[(2-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-N-(furan-2-ylmethyl)butanamide (CID 93301530) is (2S)-2-[2-[(2-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-N-(furan-2-ylmethyl)butanamide.

What is the SMILES notation for (2S)-2-[2-[(2-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-N-(furan-2-ylmethyl)butanamide?

The canonical SMILES for (2S)-2-[2-[(2-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-N-(furan-2-ylmethyl)butanamide is CC[C@@H](C(=O)NCc1ccco1)n1c(Cc2ccccc2Cl)nc2cc(C)c(C)cc21.

What is the InChIKey of (2S)-2-[2-[(2-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-N-(furan-2-ylmethyl)butanamide?

The InChIKey is RMAPGEUQKLCASY-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26ClN3O2/c1-4-22(25(30)27-15-19-9-7-11-31-19)29-23-13-17(3)16(2)12-21(23)28-24(29)14-18-8-5-6-10-20(18)26/h5-13,22H,4,14-15H2,1-3H3,(H,27,30)/t22-/m0/s1.

What are the key properties of (2S)-2-[2-[(2-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-N-(furan-2-ylmethyl)butanamide?

(2S)-2-[2-[(2-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-N-(furan-2-ylmethyl)butanamide has a molecular weight of 435.96 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[(2-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-N-(furan-2-ylmethyl)butanamide is sourced from PubChem (CID 93301530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).