3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide

C21H36IN5O3 — CID 111309411

About 3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide

3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide (PubChem CID 111309411) has the molecular formula C21H36IN5O3 and a molecular weight of 533.46 g/mol. Its IUPAC name is 3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide.

Molecular Properties

• Compound Name: 3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
• PubChem CID: 111309411
• Molecular Formula: C21H36IN5O3
• Molecular Weight: 533.46 g/mol
• Exact Mass: 533.19
• IUPAC Name: 3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
• SMILES: C/N=C(\NCCC(=O)NC(C)C)NCC(c1ccc(OC)cc1)N1CCOCC1.I
• InChI: InChI=1S/C21H35N5O3.HI/c1-16(2)25-20(27)9-10-23-21(22-3)24-15-19(26-11-13-29-14-12-26)17-5-7-18(28-4)8-6-17;/h5-8,16,19H,9-15H2,1-4H3,(H,25,27)(H2,22,23,24);1H
• InChIKey: WSQLQVGGCDKLKA-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 87.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.46
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?

The IUPAC name of 3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide (CID 111309411) is 3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide.

What is the SMILES notation for 3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?

The canonical SMILES for 3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide is C/N=C(\NCCC(=O)NC(C)C)NCC(c1ccc(OC)cc1)N1CCOCC1.I.

What is the InChIKey of 3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?

The InChIKey is WSQLQVGGCDKLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O3.HI/c1-16(2)25-20(27)9-10-23-21(22-3)24-15-19(26-11-13-29-14-12-26)17-5-7-18(28-4)8-6-17;/h5-8,16,19H,9-15H2,1-4H3,(H,25,27)(H2,22,23,24);1H.

What are the key properties of 3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?

3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide has a molecular weight of 533.46 g/mol, XLogP of 1.77, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide is sourced from PubChem (CID 111309411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).