N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide

C23H38IN5O4 — CID 111494285

About N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide

N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 111494285) has the molecular formula C23H38IN5O4 and a molecular weight of 575.49 g/mol. Its IUPAC name is N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide
• PubChem CID: 111494285
• Molecular Formula: C23H38IN5O4
• Molecular Weight: 575.49 g/mol
• Exact Mass: 575.20
• IUPAC Name: N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide
• SMILES: CC(C)(C)NC(=O)C/N=C(\NCCCN1CCOCC1)Nc1ccc2c(c1)OCCCO2.I
• InChI: InChI=1S/C23H37N5O4.HI/c1-23(2,3)27-21(29)17-25-22(24-8-4-9-28-10-14-30-15-11-28)26-18-6-7-19-20(16-18)32-13-5-12-31-19;/h6-7,16H,4-5,8-15,17H2,1-3H3,(H,27,29)(H2,24,25,26);1H
• InChIKey: YRWNTWJSTSLTAW-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 96.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.49
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide?

The IUPAC name of N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide (CID 111494285) is N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide.

What is the SMILES notation for N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide?

The canonical SMILES for N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide is CC(C)(C)NC(=O)C/N=C(\NCCCN1CCOCC1)Nc1ccc2c(c1)OCCCO2.I.

What is the InChIKey of N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide?

The InChIKey is YRWNTWJSTSLTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O4.HI/c1-23(2,3)27-21(29)17-25-22(24-8-4-9-28-10-14-30-15-11-28)26-18-6-7-19-20(16-18)32-13-5-12-31-19;/h6-7,16H,4-5,8-15,17H2,1-3H3,(H,27,29)(H2,24,25,26);1H.

What are the key properties of N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide?

N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 575.49 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111494285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).