N-[2-[[[[1-(2-chlorophenyl)piperidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide

C20H33ClIN5O — CID 111994444

About N-[2-[[[[1-(2-chlorophenyl)piperidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide

N-[2-[[[[1-(2-chlorophenyl)piperidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide (PubChem CID 111994444) has the molecular formula C20H33ClIN5O and a molecular weight of 521.88 g/mol. Its IUPAC name is N-[2-[[[[1-(2-chlorophenyl)piperidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[[[1-(2-chlorophenyl)piperidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
• PubChem CID: 111994444
• Molecular Formula: C20H33ClIN5O
• Molecular Weight: 521.88 g/mol
• Exact Mass: 521.14
• IUPAC Name: N-[2-[[[[1-(2-chlorophenyl)piperidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
• SMILES: CCN/C(=N\CCNC(=O)C(C)C)NC1CCCN(c2ccccc2Cl)C1.I
• InChI: InChI=1S/C20H32ClN5O.HI/c1-4-22-20(24-12-11-23-19(27)15(2)3)25-16-8-7-13-26(14-16)18-10-6-5-9-17(18)21;/h5-6,9-10,15-16H,4,7-8,11-14H2,1-3H3,(H,23,27)(H2,22,24,25);1H
• InChIKey: YYPVBPOTLTYDEC-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 68.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.88
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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 N-[2-[[[[1-(2-chlorophenyl)piperidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide?

The IUPAC name of N-[2-[[[[1-(2-chlorophenyl)piperidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide (CID 111994444) is N-[2-[[[[1-(2-chlorophenyl)piperidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide.

What is the SMILES notation for N-[2-[[[[1-(2-chlorophenyl)piperidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide?

The canonical SMILES for N-[2-[[[[1-(2-chlorophenyl)piperidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide is CCN/C(=N\CCNC(=O)C(C)C)NC1CCCN(c2ccccc2Cl)C1.I.

What is the InChIKey of N-[2-[[[[1-(2-chlorophenyl)piperidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide?

The InChIKey is YYPVBPOTLTYDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32ClN5O.HI/c1-4-22-20(24-12-11-23-19(27)15(2)3)25-16-8-7-13-26(14-16)18-10-6-5-9-17(18)21;/h5-6,9-10,15-16H,4,7-8,11-14H2,1-3H3,(H,23,27)(H2,22,24,25);1H.

What are the key properties of N-[2-[[[[1-(2-chlorophenyl)piperidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide?

N-[2-[[[[1-(2-chlorophenyl)piperidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide has a molecular weight of 521.88 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[[[1-(2-chlorophenyl)piperidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide is sourced from PubChem (CID 111994444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).