N-[2-(1,3-benzodioxol-5-yl)-4-[4-[[4-(pyridin-2-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide

C37H40N6O3 — CID 67590395

About N-[2-(1,3-benzodioxol-5-yl)-4-[4-[[4-(pyridin-2-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide

N-[2-(1,3-benzodioxol-5-yl)-4-[4-[[4-(pyridin-2-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide (PubChem CID 67590395) has the molecular formula C37H40N6O3 and a molecular weight of 616.77 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)-4-[4-[[4-(pyridin-2-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[2-(1,3-benzodioxol-5-yl)-4-[4-[[4-(pyridin-2-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
• PubChem CID: 67590395
• Molecular Formula: C37H40N6O3
• Molecular Weight: 616.77 g/mol
• Exact Mass: 616.32
• IUPAC Name: N-[2-(1,3-benzodioxol-5-yl)-4-[4-[[4-(pyridin-2-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
• SMILES: CN(CC(CCN1CCC(Nc2nc3c(Cc4ccccn4)cccc3[nH]2)CC1)c1ccc2c(c1)OCO2)C(=O)c1ccccc1
• InChI: InChI=1S/C37H40N6O3/c1-42(36(44)26-8-3-2-4-9-26)24-29(27-13-14-33-34(23-27)46-25-45-33)15-19-43-20-16-30(17-21-43)39-37-40-32-12-7-10-28(35(32)41-37)22-31-11-5-6-18-38-31/h2-14,18,23,29-30H,15-17,19-22,24-25H2,1H3,(H2,39,40,41)
• InChIKey: BLOKCOGJZGNUFM-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 95.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.77
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-4-[4-[[4-(pyridin-2-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide?

The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-4-[4-[[4-(pyridin-2-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide (CID 67590395) is N-[2-(1,3-benzodioxol-5-yl)-4-[4-[[4-(pyridin-2-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide.

What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)-4-[4-[[4-(pyridin-2-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide?

The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)-4-[4-[[4-(pyridin-2-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide is CN(CC(CCN1CCC(Nc2nc3c(Cc4ccccn4)cccc3[nH]2)CC1)c1ccc2c(c1)OCO2)C(=O)c1ccccc1.

What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)-4-[4-[[4-(pyridin-2-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide?

The InChIKey is BLOKCOGJZGNUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N6O3/c1-42(36(44)26-8-3-2-4-9-26)24-29(27-13-14-33-34(23-27)46-25-45-33)15-19-43-20-16-30(17-21-43)39-37-40-32-12-7-10-28(35(32)41-37)22-31-11-5-6-18-38-31/h2-14,18,23,29-30H,15-17,19-22,24-25H2,1H3,(H2,39,40,41).

What are the key properties of N-[2-(1,3-benzodioxol-5-yl)-4-[4-[[4-(pyridin-2-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide?

N-[2-(1,3-benzodioxol-5-yl)-4-[4-[[4-(pyridin-2-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide has a molecular weight of 616.77 g/mol, XLogP of 6.10, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1,3-benzodioxol-5-yl)-4-[4-[[4-(pyridin-2-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide is sourced from PubChem (CID 67590395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).