N-[2-(3,4-dichlorophenyl)-4-[4-[[4-(pyridin-3-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide

C36H38Cl2N6O — CID 67591274

About N-[2-(3,4-dichlorophenyl)-4-[4-[[4-(pyridin-3-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide

N-[2-(3,4-dichlorophenyl)-4-[4-[[4-(pyridin-3-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide (PubChem CID 67591274) has the molecular formula C36H38Cl2N6O and a molecular weight of 641.65 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4-[4-[[4-(pyridin-3-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dichlorophenyl)-4-[4-[[4-(pyridin-3-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
• PubChem CID: 67591274
• Molecular Formula: C36H38Cl2N6O
• Molecular Weight: 641.65 g/mol
• Exact Mass: 640.25
• IUPAC Name: N-[2-(3,4-dichlorophenyl)-4-[4-[[4-(pyridin-3-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
• SMILES: CN(CC(CCN1CCC(Nc2nc3c(Cc4cccnc4)cccc3[nH]2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
• InChI: InChI=1S/C36H38Cl2N6O/c1-43(35(45)26-8-3-2-4-9-26)24-29(27-12-13-31(37)32(38)22-27)14-18-44-19-15-30(16-20-44)40-36-41-33-11-5-10-28(34(33)42-36)21-25-7-6-17-39-23-25/h2-13,17,22-23,29-30H,14-16,18-21,24H2,1H3,(H2,40,41,42)
• InChIKey: IENMQXGNECCRJU-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 77.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.65
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-[[4-(pyridin-3-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide?

The IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-[[4-(pyridin-3-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide (CID 67591274) is N-[2-(3,4-dichlorophenyl)-4-[4-[[4-(pyridin-3-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide.

What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-4-[4-[[4-(pyridin-3-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide?

The canonical SMILES for N-[2-(3,4-dichlorophenyl)-4-[4-[[4-(pyridin-3-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide is CN(CC(CCN1CCC(Nc2nc3c(Cc4cccnc4)cccc3[nH]2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1.

What is the InChIKey of N-[2-(3,4-dichlorophenyl)-4-[4-[[4-(pyridin-3-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide?

The InChIKey is IENMQXGNECCRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38Cl2N6O/c1-43(35(45)26-8-3-2-4-9-26)24-29(27-12-13-31(37)32(38)22-27)14-18-44-19-15-30(16-20-44)40-36-41-33-11-5-10-28(34(33)42-36)21-25-7-6-17-39-23-25/h2-13,17,22-23,29-30H,14-16,18-21,24H2,1H3,(H2,40,41,42).

What are the key properties of N-[2-(3,4-dichlorophenyl)-4-[4-[[4-(pyridin-3-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide?

N-[2-(3,4-dichlorophenyl)-4-[4-[[4-(pyridin-3-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide has a molecular weight of 641.65 g/mol, XLogP of 7.68, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dichlorophenyl)-4-[4-[[4-(pyridin-3-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide is sourced from PubChem (CID 67591274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).