N-(2-amino-2-oxoethyl)-4-[[[[2-(4-chlorophenoxy)propylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide

C22H29ClIN5O3 — CID 111680813

About N-(2-amino-2-oxoethyl)-4-[[[[2-(4-chlorophenoxy)propylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide

N-(2-amino-2-oxoethyl)-4-[[[[2-(4-chlorophenoxy)propylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111680813) has the molecular formula C22H29ClIN5O3 and a molecular weight of 573.86 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-4-[[[[2-(4-chlorophenoxy)propylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: N-(2-amino-2-oxoethyl)-4-[[[[2-(4-chlorophenoxy)propylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
• PubChem CID: 111680813
• Molecular Formula: C22H29ClIN5O3
• Molecular Weight: 573.86 g/mol
• Exact Mass: 573.10
• IUPAC Name: N-(2-amino-2-oxoethyl)-4-[[[[2-(4-chlorophenoxy)propylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)NCC(C)Oc1ccc(Cl)cc1.I
• InChI: InChI=1S/C22H28ClN5O3.HI/c1-3-25-22(27-12-15(2)31-19-10-8-18(23)9-11-19)28-13-16-4-6-17(7-5-16)21(30)26-14-20(24)29;/h4-11,15H,3,12-14H2,1-2H3,(H2,24,29)(H,26,30)(H2,25,27,28);1H
• InChIKey: RPOMWKOBYPKUQP-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 117.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.86
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

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 N-(2-amino-2-oxoethyl)-4-[[[[2-(4-chlorophenoxy)propylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?

The IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[[2-(4-chlorophenoxy)propylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide (CID 111680813) is N-(2-amino-2-oxoethyl)-4-[[[[2-(4-chlorophenoxy)propylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide.

What is the SMILES notation for N-(2-amino-2-oxoethyl)-4-[[[[2-(4-chlorophenoxy)propylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?

The canonical SMILES for N-(2-amino-2-oxoethyl)-4-[[[[2-(4-chlorophenoxy)propylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)NCC(C)Oc1ccc(Cl)cc1.I.

What is the InChIKey of N-(2-amino-2-oxoethyl)-4-[[[[2-(4-chlorophenoxy)propylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?

The InChIKey is RPOMWKOBYPKUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O3.HI/c1-3-25-22(27-12-15(2)31-19-10-8-18(23)9-11-19)28-13-16-4-6-17(7-5-16)21(30)26-14-20(24)29;/h4-11,15H,3,12-14H2,1-2H3,(H2,24,29)(H,26,30)(H2,25,27,28);1H.

What are the key properties of N-(2-amino-2-oxoethyl)-4-[[[[2-(4-chlorophenoxy)propylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?

N-(2-amino-2-oxoethyl)-4-[[[[2-(4-chlorophenoxy)propylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 573.86 g/mol, XLogP of 2.70, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-2-oxoethyl)-4-[[[[2-(4-chlorophenoxy)propylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111680813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).