N-[4-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]phenyl]-3-methylbutanamide

C26H29N3O6 — CID 17403073

About N-[4-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]phenyl]-3-methylbutanamide

N-[4-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]phenyl]-3-methylbutanamide (PubChem CID 17403073) has the molecular formula C26H29N3O6 and a molecular weight of 479.53 g/mol. Its IUPAC name is N-[4-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]phenyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[4-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]phenyl]-3-methylbutanamide
• PubChem CID: 17403073
• Molecular Formula: C26H29N3O6
• Molecular Weight: 479.53 g/mol
• Exact Mass: 479.21
• IUPAC Name: N-[4-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]phenyl]-3-methylbutanamide
• SMILES: CC(C)CC(=O)Nc1ccc(C(=O)CN2C(=O)NC(C)(c3ccc4c(c3)OCCCO4)C2=O)cc1
• InChI: InChI=1S/C26H29N3O6/c1-16(2)13-23(31)27-19-8-5-17(6-9-19)20(30)15-29-24(32)26(3,28-25(29)33)18-7-10-21-22(14-18)35-12-4-11-34-21/h5-10,14,16H,4,11-13,15H2,1-3H3,(H,27,31)(H,28,33)
• InChIKey: WNMJNUWULHVOLS-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.53
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]phenyl]-3-methylbutanamide?

The IUPAC name of N-[4-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]phenyl]-3-methylbutanamide (CID 17403073) is N-[4-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]phenyl]-3-methylbutanamide.

What is the SMILES notation for N-[4-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]phenyl]-3-methylbutanamide?

The canonical SMILES for N-[4-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]phenyl]-3-methylbutanamide is CC(C)CC(=O)Nc1ccc(C(=O)CN2C(=O)NC(C)(c3ccc4c(c3)OCCCO4)C2=O)cc1.

What is the InChIKey of N-[4-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]phenyl]-3-methylbutanamide?

The InChIKey is WNMJNUWULHVOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O6/c1-16(2)13-23(31)27-19-8-5-17(6-9-19)20(30)15-29-24(32)26(3,28-25(29)33)18-7-10-21-22(14-18)35-12-4-11-34-21/h5-10,14,16H,4,11-13,15H2,1-3H3,(H,27,31)(H,28,33).

What are the key properties of N-[4-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]phenyl]-3-methylbutanamide?

N-[4-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]phenyl]-3-methylbutanamide has a molecular weight of 479.53 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]phenyl]-3-methylbutanamide is sourced from PubChem (CID 17403073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).