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

C39H44Cl2N6O4 — CID 54305793

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

N-[2-(3,4-dichlorophenyl)-4-[4-[[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide (PubChem CID 54305793) has the molecular formula C39H44Cl2N6O4 and a molecular weight of 731.73 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4-[4-[[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dichlorophenyl)-4-[4-[[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide
• PubChem CID: 54305793
• Molecular Formula: C39H44Cl2N6O4
• Molecular Weight: 731.73 g/mol
• Exact Mass: 730.28
• IUPAC Name: N-[2-(3,4-dichlorophenyl)-4-[4-[[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide
• SMILES: COc1cc(C(=O)N(C)CC(CCN2CCC(Nc3nc4ccccc4n3Cc3cccnc3)CC2)c2ccc(Cl)c(Cl)c2)cc(OC)c1OC
• InChI: InChI=1S/C39H44Cl2N6O4/c1-45(38(48)29-21-35(49-2)37(51-4)36(22-29)50-3)25-28(27-11-12-31(40)32(41)20-27)13-17-46-18-14-30(15-19-46)43-39-44-33-9-5-6-10-34(33)47(39)24-26-8-7-16-42-23-26/h5-12,16,20-23,28,30H,13-15,17-19,24-25H2,1-4H3,(H,43,44)
• InChIKey: SHJVZOJDUQXQJU-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 93.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.73
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-[[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide (CID 54305793) is N-[2-(3,4-dichlorophenyl)-4-[4-[[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide.

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

The canonical SMILES for N-[2-(3,4-dichlorophenyl)-4-[4-[[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide is COc1cc(C(=O)N(C)CC(CCN2CCC(Nc3nc4ccccc4n3Cc3cccnc3)CC2)c2ccc(Cl)c(Cl)c2)cc(OC)c1OC.

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

The InChIKey is SHJVZOJDUQXQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44Cl2N6O4/c1-45(38(48)29-21-35(49-2)37(51-4)36(22-29)50-3)25-28(27-11-12-31(40)32(41)20-27)13-17-46-18-14-30(15-19-46)43-39-44-33-9-5-6-10-34(33)47(39)24-26-8-7-16-42-23-26/h5-12,16,20-23,28,30H,13-15,17-19,24-25H2,1-4H3,(H,43,44).

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

N-[2-(3,4-dichlorophenyl)-4-[4-[[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide has a molecular weight of 731.73 g/mol, XLogP of 7.63, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dichlorophenyl)-4-[4-[[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide is sourced from PubChem (CID 54305793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).