N-[[1-[[3-(3,5-dichlorophenyl)-5-[(4-piperazin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]piperidin-4-yl]methyl]acetamide

C31H38Cl2N5O+ — CID 176957107

About N-[[1-[[3-(3,5-dichlorophenyl)-5-[(4-piperazin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]piperidin-4-yl]methyl]acetamide

N-[[1-[[3-(3,5-dichlorophenyl)-5-[(4-piperazin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]piperidin-4-yl]methyl]acetamide (PubChem CID 176957107) has the molecular formula C31H38Cl2N5O+ and a molecular weight of 567.59 g/mol. Its IUPAC name is N-[[1-[[3-(3,5-dichlorophenyl)-5-[(4-piperazin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]piperidin-4-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[1-[[3-(3,5-dichlorophenyl)-5-[(4-piperazin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]piperidin-4-yl]methyl]acetamide
• PubChem CID: 176957107
• Molecular Formula: C31H38Cl2N5O+
• Molecular Weight: 567.59 g/mol
• Exact Mass: 566.24
• IUPAC Name: N-[[1-[[3-(3,5-dichlorophenyl)-5-[(4-piperazin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]piperidin-4-yl]methyl]acetamide
• SMILES: CC(=O)NCC1CCN(Cc2cc(C[n+]3ccc(N4CCNCC4)cc3)cc(-c3cc(Cl)cc(Cl)c3)c2)CC1
• InChI: InChI=1S/C31H37Cl2N5O/c1-23(39)35-20-24-2-8-36(9-3-24)21-25-14-26(16-27(15-25)28-17-29(32)19-30(33)18-28)22-37-10-4-31(5-11-37)38-12-6-34-7-13-38/h4-5,10-11,14-19,24,34H,2-3,6-9,12-13,20-22H2,1H3/p+1
• InChIKey: IVPOKMQYQHDCFN-UHFFFAOYSA-O
• XLogP: 4.75
• TPSA: 51.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.59
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[1-[[3-(3,5-dichlorophenyl)-5-[(4-piperazin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]piperidin-4-yl]methyl]acetamide?

The IUPAC name of N-[[1-[[3-(3,5-dichlorophenyl)-5-[(4-piperazin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]piperidin-4-yl]methyl]acetamide (CID 176957107) is N-[[1-[[3-(3,5-dichlorophenyl)-5-[(4-piperazin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]piperidin-4-yl]methyl]acetamide.

What is the SMILES notation for N-[[1-[[3-(3,5-dichlorophenyl)-5-[(4-piperazin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]piperidin-4-yl]methyl]acetamide?

The canonical SMILES for N-[[1-[[3-(3,5-dichlorophenyl)-5-[(4-piperazin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]piperidin-4-yl]methyl]acetamide is CC(=O)NCC1CCN(Cc2cc(C[n+]3ccc(N4CCNCC4)cc3)cc(-c3cc(Cl)cc(Cl)c3)c2)CC1.

What is the InChIKey of N-[[1-[[3-(3,5-dichlorophenyl)-5-[(4-piperazin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]piperidin-4-yl]methyl]acetamide?

The InChIKey is IVPOKMQYQHDCFN-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H37Cl2N5O/c1-23(39)35-20-24-2-8-36(9-3-24)21-25-14-26(16-27(15-25)28-17-29(32)19-30(33)18-28)22-37-10-4-31(5-11-37)38-12-6-34-7-13-38/h4-5,10-11,14-19,24,34H,2-3,6-9,12-13,20-22H2,1H3/p+1.

What are the key properties of N-[[1-[[3-(3,5-dichlorophenyl)-5-[(4-piperazin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]piperidin-4-yl]methyl]acetamide?

N-[[1-[[3-(3,5-dichlorophenyl)-5-[(4-piperazin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]piperidin-4-yl]methyl]acetamide has a molecular weight of 567.59 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[[3-(3,5-dichlorophenyl)-5-[(4-piperazin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]piperidin-4-yl]methyl]acetamide is sourced from PubChem (CID 176957107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).