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

C21H35ClIN5O2 — CID 111931109

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

N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111931109) has the molecular formula C21H35ClIN5O2 and a molecular weight of 551.90 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

• Compound Name: N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propanamide;hydroiodide
• PubChem CID: 111931109
• Molecular Formula: C21H35ClIN5O2
• Molecular Weight: 551.90 g/mol
• Exact Mass: 551.15
• IUPAC Name: N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propanamide;hydroiodide
• SMILES: C/N=C(/NCCC(=O)Nc1ccc(C)cc1Cl)NCC(C(C)C)N1CCOCC1.I
• InChI: InChI=1S/C21H34ClN5O2.HI/c1-15(2)19(27-9-11-29-12-10-27)14-25-21(23-4)24-8-7-20(28)26-18-6-5-16(3)13-17(18)22;/h5-6,13,15,19H,7-12,14H2,1-4H3,(H,26,28)(H2,23,24,25);1H
• InChIKey: WLOSTAWQWHGMQC-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 77.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.90
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
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-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propanamide;hydroiodide?

The IUPAC name of N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propanamide;hydroiodide (CID 111931109) is N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propanamide;hydroiodide.

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

The canonical SMILES for N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propanamide;hydroiodide is C/N=C(/NCCC(=O)Nc1ccc(C)cc1Cl)NCC(C(C)C)N1CCOCC1.I.

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

The InChIKey is WLOSTAWQWHGMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34ClN5O2.HI/c1-15(2)19(27-9-11-29-12-10-27)14-25-21(23-4)24-8-7-20(28)26-18-6-5-16(3)13-17(18)22;/h5-6,13,15,19H,7-12,14H2,1-4H3,(H,26,28)(H2,23,24,25);1H.

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

N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 551.90 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111931109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).