3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide

C21H36IN5O2 — CID 111374280

About 3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide

3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide (PubChem CID 111374280) has the molecular formula C21H36IN5O2 and a molecular weight of 517.46 g/mol. Its IUPAC name is 3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide.

Molecular Properties

• Compound Name: 3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
• PubChem CID: 111374280
• Molecular Formula: C21H36IN5O2
• Molecular Weight: 517.46 g/mol
• Exact Mass: 517.19
• IUPAC Name: 3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1CN1CCOCC1)NCCC(=O)NC(C)C.I
• InChI: InChI=1S/C21H35N5O2.HI/c1-4-22-21(23-10-9-20(27)25-17(2)3)24-15-18-7-5-6-8-19(18)16-26-11-13-28-14-12-26;/h5-8,17H,4,9-16H2,1-3H3,(H,25,27)(H2,22,23,24);1H
• InChIKey: LCIDWTMHBIGGGK-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 77.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.46
LogP ≤ 5	2.11
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 3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?

The IUPAC name of 3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide (CID 111374280) is 3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide.

What is the SMILES notation for 3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?

The canonical SMILES for 3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide is CCN/C(=N\Cc1ccccc1CN1CCOCC1)NCCC(=O)NC(C)C.I.

What is the InChIKey of 3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?

The InChIKey is LCIDWTMHBIGGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2.HI/c1-4-22-21(23-10-9-20(27)25-17(2)3)24-15-18-7-5-6-8-19(18)16-26-11-13-28-14-12-26;/h5-8,17H,4,9-16H2,1-3H3,(H,25,27)(H2,22,23,24);1H.

What are the key properties of 3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?

3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide has a molecular weight of 517.46 g/mol, XLogP of 2.11, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide is sourced from PubChem (CID 111374280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).