2-[4-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N,N-dimethylacetamide

C24H47N7O — CID 111994955

About 2-[4-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N,N-dimethylacetamide

2-[4-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N,N-dimethylacetamide (PubChem CID 111994955) has the molecular formula C24H47N7O and a molecular weight of 449.69 g/mol. Its IUPAC name is 2-[4-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[4-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N,N-dimethylacetamide
• PubChem CID: 111994955
• Molecular Formula: C24H47N7O
• Molecular Weight: 449.69 g/mol
• Exact Mass: 449.38
• IUPAC Name: 2-[4-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N,N-dimethylacetamide
• SMILES: CCN/C(=N\CC1(N2CCCCC2)CCN(C)CC1)NC1CCN(CC(=O)N(C)C)CC1
• InChI: InChI=1S/C24H47N7O/c1-5-25-23(27-21-9-15-30(16-10-21)19-22(32)28(2)3)26-20-24(11-17-29(4)18-12-24)31-13-7-6-8-14-31/h21H,5-20H2,1-4H3,(H2,25,26,27)
• InChIKey: YLBFNPOLEWWSLK-UHFFFAOYSA-N
• XLogP: 1.04
• TPSA: 66.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.69
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N,N-dimethylacetamide?

The IUPAC name of 2-[4-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N,N-dimethylacetamide (CID 111994955) is 2-[4-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[4-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[4-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N,N-dimethylacetamide is CCN/C(=N\CC1(N2CCCCC2)CCN(C)CC1)NC1CCN(CC(=O)N(C)C)CC1.

What is the InChIKey of 2-[4-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N,N-dimethylacetamide?

The InChIKey is YLBFNPOLEWWSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47N7O/c1-5-25-23(27-21-9-15-30(16-10-21)19-22(32)28(2)3)26-20-24(11-17-29(4)18-12-24)31-13-7-6-8-14-31/h21H,5-20H2,1-4H3,(H2,25,26,27).

What are the key properties of 2-[4-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N,N-dimethylacetamide?

2-[4-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N,N-dimethylacetamide has a molecular weight of 449.69 g/mol, XLogP of 1.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 111994955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).