N-butan-2-yl-3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamimidoyl]amino]propanamide;hydroiodide

C24H39IN4O4 — CID 111868943

About N-butan-2-yl-3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamimidoyl]amino]propanamide;hydroiodide

N-butan-2-yl-3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111868943) has the molecular formula C24H39IN4O4 and a molecular weight of 574.50 g/mol. Its IUPAC name is N-butan-2-yl-3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

• Compound Name: N-butan-2-yl-3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamimidoyl]amino]propanamide;hydroiodide
• PubChem CID: 111868943
• Molecular Formula: C24H39IN4O4
• Molecular Weight: 574.50 g/mol
• Exact Mass: 574.20
• IUPAC Name: N-butan-2-yl-3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamimidoyl]amino]propanamide;hydroiodide
• SMILES: CCC(C)NC(=O)CCN/C(=N\CCCOCC1CC1)Nc1ccc2c(c1)OCCCO2.I
• InChI: InChI=1S/C24H38N4O4.HI/c1-3-18(2)27-23(29)10-12-26-24(25-11-4-13-30-17-19-6-7-19)28-20-8-9-21-22(16-20)32-15-5-14-31-21;/h8-9,16,18-19H,3-7,10-15,17H2,1-2H3,(H,27,29)(H2,25,26,28);1H
• InChIKey: GXVWZFMZFRDRSK-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 93.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.50
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 N-butan-2-yl-3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamimidoyl]amino]propanamide;hydroiodide?

The IUPAC name of N-butan-2-yl-3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamimidoyl]amino]propanamide;hydroiodide (CID 111868943) is N-butan-2-yl-3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamimidoyl]amino]propanamide;hydroiodide.

What is the SMILES notation for N-butan-2-yl-3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamimidoyl]amino]propanamide;hydroiodide?

The canonical SMILES for N-butan-2-yl-3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamimidoyl]amino]propanamide;hydroiodide is CCC(C)NC(=O)CCN/C(=N\CCCOCC1CC1)Nc1ccc2c(c1)OCCCO2.I.

What is the InChIKey of N-butan-2-yl-3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamimidoyl]amino]propanamide;hydroiodide?

The InChIKey is GXVWZFMZFRDRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O4.HI/c1-3-18(2)27-23(29)10-12-26-24(25-11-4-13-30-17-19-6-7-19)28-20-8-9-21-22(16-20)32-15-5-14-31-21;/h8-9,16,18-19H,3-7,10-15,17H2,1-2H3,(H,27,29)(H2,25,26,28);1H.

What are the key properties of N-butan-2-yl-3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamimidoyl]amino]propanamide;hydroiodide?

N-butan-2-yl-3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 574.50 g/mol, XLogP of 3.94, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111868943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).