2-[[(butan-2-ylamino)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C22H36IN5O — CID 110037506

About 2-[[(butan-2-ylamino)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(butan-2-ylamino)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110037506) has the molecular formula C22H36IN5O and a molecular weight of 513.47 g/mol. Its IUPAC name is 2-[[(butan-2-ylamino)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[(butan-2-ylamino)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110037506
• Molecular Formula: C22H36IN5O
• Molecular Weight: 513.47 g/mol
• Exact Mass: 513.20
• IUPAC Name: 2-[[(butan-2-ylamino)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CCC(C)N/C(=N\CC(=O)N(C)C)N1CCN(C/C=C/c2ccccc2)CC1.I
• InChI: InChI=1S/C22H35N5O.HI/c1-5-19(2)24-22(23-18-21(28)25(3)4)27-16-14-26(15-17-27)13-9-12-20-10-7-6-8-11-20;/h6-12,19H,5,13-18H2,1-4H3,(H,23,24);1H/b12-9+
• InChIKey: HVMYSQHNXRLTMJ-NBYYMMLRSA-N
• XLogP: 2.77
• TPSA: 51.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.47
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
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)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[(butan-2-ylamino)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110037506) is 2-[[(butan-2-ylamino)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[(butan-2-ylamino)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[(butan-2-ylamino)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCC(C)N/C(=N\CC(=O)N(C)C)N1CCN(C/C=C/c2ccccc2)CC1.I.

What is the InChIKey of 2-[[(butan-2-ylamino)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is HVMYSQHNXRLTMJ-NBYYMMLRSA-N. The full InChI is InChI=1S/C22H35N5O.HI/c1-5-19(2)24-22(23-18-21(28)25(3)4)27-16-14-26(15-17-27)13-9-12-20-10-7-6-8-11-20;/h6-12,19H,5,13-18H2,1-4H3,(H,23,24);1H/b12-9+;.

What are the key properties of 2-[[(butan-2-ylamino)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[(butan-2-ylamino)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 513.47 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(butan-2-ylamino)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110037506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).