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

C19H25ClIN5O — CID 111191977

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

N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111191977) has the molecular formula C19H25ClIN5O and a molecular weight of 501.80 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

• Compound Name: N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
• PubChem CID: 111191977
• Molecular Formula: C19H25ClIN5O
• Molecular Weight: 501.80 g/mol
• Exact Mass: 501.08
• IUPAC Name: N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
• SMILES: C/N=C(/NCCC(=O)Nc1ccc(C)cc1Cl)NCCc1ccccn1.I
• InChI: InChI=1S/C19H24ClN5O.HI/c1-14-6-7-17(16(20)13-14)25-18(26)9-12-24-19(21-2)23-11-8-15-5-3-4-10-22-15;/h3-7,10,13H,8-9,11-12H2,1-2H3,(H,25,26)(H2,21,23,24);1H
• InChIKey: HOHISTUFDGQYHC-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 78.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.80
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide?

The IUPAC name of N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide (CID 111191977) is N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide.

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

The canonical SMILES for N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide is C/N=C(/NCCC(=O)Nc1ccc(C)cc1Cl)NCCc1ccccn1.I.

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

The InChIKey is HOHISTUFDGQYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O.HI/c1-14-6-7-17(16(20)13-14)25-18(26)9-12-24-19(21-2)23-11-8-15-5-3-4-10-22-15;/h3-7,10,13H,8-9,11-12H2,1-2H3,(H,25,26)(H2,21,23,24);1H.

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

N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 501.80 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111191977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).