3,4-dichloro-N-[2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]ethyl]benzamide;hydroiodide

C20H27Cl2IN6O — CID 111742502

About 3,4-dichloro-N-[2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]ethyl]benzamide;hydroiodide

3,4-dichloro-N-[2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]ethyl]benzamide;hydroiodide (PubChem CID 111742502) has the molecular formula C20H27Cl2IN6O and a molecular weight of 565.29 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]ethyl]benzamide;hydroiodide
• PubChem CID: 111742502
• Molecular Formula: C20H27Cl2IN6O
• Molecular Weight: 565.29 g/mol
• Exact Mass: 564.07
• IUPAC Name: 3,4-dichloro-N-[2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]ethyl]benzamide;hydroiodide
• SMILES: CCN/C(=N\CCNC(=O)c1ccc(Cl)c(Cl)c1)N1CCC(c2cnn(C)c2)C1.I
• InChI: InChI=1S/C20H26Cl2N6O.HI/c1-3-23-20(28-9-6-15(13-28)16-11-26-27(2)12-16)25-8-7-24-19(29)14-4-5-17(21)18(22)10-14;/h4-5,10-12,15H,3,6-9,13H2,1-2H3,(H,23,25)(H,24,29);1H
• InChIKey: DQAWJBKTUCVTDP-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 74.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.29
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
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 3,4-dichloro-N-[2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]ethyl]benzamide;hydroiodide?

The IUPAC name of 3,4-dichloro-N-[2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]ethyl]benzamide;hydroiodide (CID 111742502) is 3,4-dichloro-N-[2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]ethyl]benzamide;hydroiodide.

What is the SMILES notation for 3,4-dichloro-N-[2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]ethyl]benzamide;hydroiodide?

The canonical SMILES for 3,4-dichloro-N-[2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]ethyl]benzamide;hydroiodide is CCN/C(=N\CCNC(=O)c1ccc(Cl)c(Cl)c1)N1CCC(c2cnn(C)c2)C1.I.

What is the InChIKey of 3,4-dichloro-N-[2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]ethyl]benzamide;hydroiodide?

The InChIKey is DQAWJBKTUCVTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Cl2N6O.HI/c1-3-23-20(28-9-6-15(13-28)16-11-26-27(2)12-16)25-8-7-24-19(29)14-4-5-17(21)18(22)10-14;/h4-5,10-12,15H,3,6-9,13H2,1-2H3,(H,23,25)(H,24,29);1H.

What are the key properties of 3,4-dichloro-N-[2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]ethyl]benzamide;hydroiodide?

3,4-dichloro-N-[2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]ethyl]benzamide;hydroiodide has a molecular weight of 565.29 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111742502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).