2-[[(butan-2-ylamino)-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C21H35FIN5O — CID 110039276

About 2-[[(butan-2-ylamino)-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(butan-2-ylamino)-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110039276) has the molecular formula C21H35FIN5O and a molecular weight of 519.45 g/mol. Its IUPAC name is 2-[[(butan-2-ylamino)-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[(butan-2-ylamino)-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110039276
• Molecular Formula: C21H35FIN5O
• Molecular Weight: 519.45 g/mol
• Exact Mass: 519.19
• IUPAC Name: 2-[[(butan-2-ylamino)-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CCC(C)N/C(=N\CC(=O)N(C)C)NC1CCN(Cc2ccc(F)cc2)CC1.I
• InChI: InChI=1S/C21H34FN5O.HI/c1-5-16(2)24-21(23-14-20(28)26(3)4)25-19-10-12-27(13-11-19)15-17-6-8-18(22)9-7-17;/h6-9,16,19H,5,10-15H2,1-4H3,(H2,23,24,25);1H
• InChIKey: XJDTUALCVDJCRM-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.45
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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)-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[(butan-2-ylamino)-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110039276) is 2-[[(butan-2-ylamino)-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[(butan-2-ylamino)-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[(butan-2-ylamino)-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCC(C)N/C(=N\CC(=O)N(C)C)NC1CCN(Cc2ccc(F)cc2)CC1.I.

What is the InChIKey of 2-[[(butan-2-ylamino)-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is XJDTUALCVDJCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34FN5O.HI/c1-5-16(2)24-21(23-14-20(28)26(3)4)25-19-10-12-27(13-11-19)15-17-6-8-18(22)9-7-17;/h6-9,16,19H,5,10-15H2,1-4H3,(H2,23,24,25);1H.

What are the key properties of 2-[[(butan-2-ylamino)-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[(butan-2-ylamino)-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 519.45 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(butan-2-ylamino)-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110039276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).