4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide

C23H36IN5O4 — CID 111866841

About 4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide

4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide (PubChem CID 111866841) has the molecular formula C23H36IN5O4 and a molecular weight of 573.48 g/mol. Its IUPAC name is 4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide.

Molecular Properties

• Compound Name: 4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
• PubChem CID: 111866841
• Molecular Formula: C23H36IN5O4
• Molecular Weight: 573.48 g/mol
• Exact Mass: 573.18
• IUPAC Name: 4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
• SMILES: CC(C)(C)NC(=O)C/N=C(\NCCCC(=O)NC1CC1)Nc1ccc2c(c1)OCCCO2.I
• InChI: InChI=1S/C23H35N5O4.HI/c1-23(2,3)28-21(30)15-25-22(24-11-4-6-20(29)26-16-7-8-16)27-17-9-10-18-19(14-17)32-13-5-12-31-18;/h9-10,14,16H,4-8,11-13,15H2,1-3H3,(H,26,29)(H,28,30)(H2,24,25,27);1H
• InChIKey: MIDLNHKYKJZVKH-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 113.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.48
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	4
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 4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide?

The IUPAC name of 4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide (CID 111866841) is 4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide.

What is the SMILES notation for 4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide?

The canonical SMILES for 4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide is CC(C)(C)NC(=O)C/N=C(\NCCCC(=O)NC1CC1)Nc1ccc2c(c1)OCCCO2.I.

What is the InChIKey of 4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide?

The InChIKey is MIDLNHKYKJZVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O4.HI/c1-23(2,3)28-21(30)15-25-22(24-11-4-6-20(29)26-16-7-8-16)27-17-9-10-18-19(14-17)32-13-5-12-31-18;/h9-10,14,16H,4-8,11-13,15H2,1-3H3,(H,26,29)(H,28,30)(H2,24,25,27);1H.

What are the key properties of 4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide?

4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide has a molecular weight of 573.48 g/mol, XLogP of 2.80, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide is sourced from PubChem (CID 111866841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).