1-[4-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide

C23H38ClIN6O — CID 109464003

About 1-[4-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide

1-[4-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide (PubChem CID 109464003) has the molecular formula C23H38ClIN6O and a molecular weight of 576.96 g/mol. Its IUPAC name is 1-[4-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: 1-[4-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide
• PubChem CID: 109464003
• Molecular Formula: C23H38ClIN6O
• Molecular Weight: 576.96 g/mol
• Exact Mass: 576.18
• IUPAC Name: 1-[4-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide
• SMILES: CCN/C(=N\CCCCN1CCC(C(N)=O)CC1)NC1CCN(c2cccc(Cl)c2)C1.I
• InChI: InChI=1S/C23H37ClN6O.HI/c1-2-26-23(27-11-3-4-12-29-13-8-18(9-14-29)22(25)31)28-20-10-15-30(17-20)21-7-5-6-19(24)16-21;/h5-7,16,18,20H,2-4,8-15,17H2,1H3,(H2,25,31)(H2,26,27,28);1H
• InChIKey: GBAUSRNJIIDZLA-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 85.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.96
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
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 1-[4-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide?

The IUPAC name of 1-[4-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide (CID 109464003) is 1-[4-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide.

What is the SMILES notation for 1-[4-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide?

The canonical SMILES for 1-[4-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide is CCN/C(=N\CCCCN1CCC(C(N)=O)CC1)NC1CCN(c2cccc(Cl)c2)C1.I.

What is the InChIKey of 1-[4-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide?

The InChIKey is GBAUSRNJIIDZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37ClN6O.HI/c1-2-26-23(27-11-3-4-12-29-13-8-18(9-14-29)22(25)31)28-20-10-15-30(17-20)21-7-5-6-19(24)16-21;/h5-7,16,18,20H,2-4,8-15,17H2,1H3,(H2,25,31)(H2,26,27,28);1H.

What are the key properties of 1-[4-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide?

1-[4-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide has a molecular weight of 576.96 g/mol, XLogP of 3.07, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide is sourced from PubChem (CID 109464003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).