2-[[(butan-2-ylamino)-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C20H36IN5O2 — CID 111545158

About 2-[[(butan-2-ylamino)-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(butan-2-ylamino)-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111545158) has the molecular formula C20H36IN5O2 and a molecular weight of 505.45 g/mol. Its IUPAC name is 2-[[(butan-2-ylamino)-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[(butan-2-ylamino)-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 111545158
• Molecular Formula: C20H36IN5O2
• Molecular Weight: 505.45 g/mol
• Exact Mass: 505.19
• IUPAC Name: 2-[[(butan-2-ylamino)-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CCC(C)N/C(=N\CC(=O)N(C)C)NCC(c1ccco1)N1CCCCC1.I
• InChI: InChI=1S/C20H35N5O2.HI/c1-5-16(2)23-20(22-15-19(26)24(3)4)21-14-17(18-10-9-13-27-18)25-11-7-6-8-12-25;/h9-10,13,16-17H,5-8,11-12,14-15H2,1-4H3,(H2,21,22,23);1H
• InChIKey: FEGAYQCFCASXCC-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 73.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.45
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-[[(butan-2-ylamino)-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[(butan-2-ylamino)-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111545158) is 2-[[(butan-2-ylamino)-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[(butan-2-ylamino)-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[(butan-2-ylamino)-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCC(C)N/C(=N\CC(=O)N(C)C)NCC(c1ccco1)N1CCCCC1.I.

What is the InChIKey of 2-[[(butan-2-ylamino)-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is FEGAYQCFCASXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O2.HI/c1-5-16(2)23-20(22-15-19(26)24(3)4)21-14-17(18-10-9-13-27-18)25-11-7-6-8-12-25;/h9-10,13,16-17H,5-8,11-12,14-15H2,1-4H3,(H2,21,22,23);1H.

What are the key properties of 2-[[(butan-2-ylamino)-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[(butan-2-ylamino)-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 505.45 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(butan-2-ylamino)-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111545158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).