1-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2,3-dichlorophenyl)urea

C24H27Cl2N5O2 — CID 42699282

About 1-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2,3-dichlorophenyl)urea

1-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2,3-dichlorophenyl)urea (PubChem CID 42699282) has the molecular formula C24H27Cl2N5O2 and a molecular weight of 488.42 g/mol. Its IUPAC name is 1-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2,3-dichlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2,3-dichlorophenyl)urea
• PubChem CID: 42699282
• Molecular Formula: C24H27Cl2N5O2
• Molecular Weight: 488.42 g/mol
• Exact Mass: 487.15
• IUPAC Name: 1-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2,3-dichlorophenyl)urea
• SMILES: CC(C)C(NC(=O)Nc1cccc(Cl)c1Cl)C(=O)N1CCC(c2nc3ccccc3[nH]2)CC1
• InChI: InChI=1S/C24H27Cl2N5O2/c1-14(2)21(30-24(33)29-19-9-5-6-16(25)20(19)26)23(32)31-12-10-15(11-13-31)22-27-17-7-3-4-8-18(17)28-22/h3-9,14-15,21H,10-13H2,1-2H3,(H,27,28)(H2,29,30,33)
• InChIKey: CMQGRVAIGBXJNA-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 90.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.42
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2,3-dichlorophenyl)urea?

The IUPAC name of 1-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2,3-dichlorophenyl)urea (CID 42699282) is 1-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2,3-dichlorophenyl)urea.

What is the SMILES notation for 1-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2,3-dichlorophenyl)urea?

The canonical SMILES for 1-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2,3-dichlorophenyl)urea is CC(C)C(NC(=O)Nc1cccc(Cl)c1Cl)C(=O)N1CCC(c2nc3ccccc3[nH]2)CC1.

What is the InChIKey of 1-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2,3-dichlorophenyl)urea?

The InChIKey is CMQGRVAIGBXJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N5O2/c1-14(2)21(30-24(33)29-19-9-5-6-16(25)20(19)26)23(32)31-12-10-15(11-13-31)22-27-17-7-3-4-8-18(17)28-22/h3-9,14-15,21H,10-13H2,1-2H3,(H,27,28)(H2,29,30,33).

What are the key properties of 1-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2,3-dichlorophenyl)urea?

1-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2,3-dichlorophenyl)urea has a molecular weight of 488.42 g/mol, XLogP of 5.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2,3-dichlorophenyl)urea is sourced from PubChem (CID 42699282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).