2-[[butylamino-[methyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C22H39IN6O — CID 110049577

About 2-[[butylamino-[methyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[butylamino-[methyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110049577) has the molecular formula C22H39IN6O and a molecular weight of 530.50 g/mol. Its IUPAC name is 2-[[butylamino-[methyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[butylamino-[methyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110049577
• Molecular Formula: C22H39IN6O
• Molecular Weight: 530.50 g/mol
• Exact Mass: 530.22
• IUPAC Name: 2-[[butylamino-[methyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CCCCN/C(=N\CC(=O)N(C)C)N(C)CCC1CCN(c2ccncc2)CC1.I
• InChI: InChI=1S/C22H38N6O.HI/c1-5-6-12-24-22(25-18-21(29)26(2)3)27(4)15-9-19-10-16-28(17-11-19)20-7-13-23-14-8-20;/h7-8,13-14,19H,5-6,9-12,15-18H2,1-4H3,(H,24,25);1H
• InChIKey: ATZZNWDTXXKDBE-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 64.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.50
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[butylamino-[methyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[butylamino-[methyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110049577) is 2-[[butylamino-[methyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[butylamino-[methyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[butylamino-[methyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCCCN/C(=N\CC(=O)N(C)C)N(C)CCC1CCN(c2ccncc2)CC1.I.

What is the InChIKey of 2-[[butylamino-[methyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is ATZZNWDTXXKDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6O.HI/c1-5-6-12-24-22(25-18-21(29)26(2)3)27(4)15-9-19-10-16-28(17-11-19)20-7-13-23-14-8-20;/h7-8,13-14,19H,5-6,9-12,15-18H2,1-4H3,(H,24,25);1H.

What are the key properties of 2-[[butylamino-[methyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[butylamino-[methyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 530.50 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[butylamino-[methyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110049577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).