4-chloro-N-[2-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide

C20H33ClIN5O2 — CID 111930871

About 4-chloro-N-[2-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide

4-chloro-N-[2-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111930871) has the molecular formula C20H33ClIN5O2 and a molecular weight of 537.87 g/mol. Its IUPAC name is 4-chloro-N-[2-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: 4-chloro-N-[2-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
• PubChem CID: 111930871
• Molecular Formula: C20H33ClIN5O2
• Molecular Weight: 537.87 g/mol
• Exact Mass: 537.14
• IUPAC Name: 4-chloro-N-[2-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
• SMILES: C/N=C(/NCCNC(=O)c1ccc(Cl)cc1)NCC(C(C)C)N1CCOCC1.I
• InChI: InChI=1S/C20H32ClN5O2.HI/c1-15(2)18(26-10-12-28-13-11-26)14-25-20(22-3)24-9-8-23-19(27)16-4-6-17(21)7-5-16;/h4-7,15,18H,8-14H2,1-3H3,(H,23,27)(H2,22,24,25);1H
• InChIKey: RKYBUHLDKYENBE-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 77.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.87
LogP ≤ 5	2.21
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 4-chloro-N-[2-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?

The IUPAC name of 4-chloro-N-[2-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111930871) is 4-chloro-N-[2-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

What is the SMILES notation for 4-chloro-N-[2-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?

The canonical SMILES for 4-chloro-N-[2-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide is C/N=C(/NCCNC(=O)c1ccc(Cl)cc1)NCC(C(C)C)N1CCOCC1.I.

What is the InChIKey of 4-chloro-N-[2-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?

The InChIKey is RKYBUHLDKYENBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32ClN5O2.HI/c1-15(2)18(26-10-12-28-13-11-26)14-25-20(22-3)24-9-8-23-19(27)16-4-6-17(21)7-5-16;/h4-7,15,18H,8-14H2,1-3H3,(H,23,27)(H2,22,24,25);1H.

What are the key properties of 4-chloro-N-[2-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?

4-chloro-N-[2-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 537.87 g/mol, XLogP of 2.21, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[2-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111930871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).