N,2-dimethyl-2-[methyl-[4-[2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]-N'-(oxan-2-yloxy)propanediamide

C32H40N4O6 — CID 89413278

About N,2-dimethyl-2-[methyl-[4-[2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]-N'-(oxan-2-yloxy)propanediamide

N,2-dimethyl-2-[methyl-[4-[2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]-N'-(oxan-2-yloxy)propanediamide (PubChem CID 89413278) has the molecular formula C32H40N4O6 and a molecular weight of 576.69 g/mol. Its IUPAC name is N,2-dimethyl-2-[methyl-[4-[2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]-N'-(oxan-2-yloxy)propanediamide.

Molecular Properties

• Compound Name: N,2-dimethyl-2-[methyl-[4-[2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]-N'-(oxan-2-yloxy)propanediamide
• PubChem CID: 89413278
• Molecular Formula: C32H40N4O6
• Molecular Weight: 576.69 g/mol
• Exact Mass: 576.29
• IUPAC Name: N,2-dimethyl-2-[methyl-[4-[2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]-N'-(oxan-2-yloxy)propanediamide
• SMILES: CNC(=O)C(C)(C(=O)NOC1CCCCO1)N(C)C(=O)c1ccc(C#Cc2ccc(CN3CCCOCC3)cc2)cc1
• InChI: InChI=1S/C32H40N4O6/c1-32(30(38)33-2,31(39)34-42-28-7-4-5-21-41-28)35(3)29(37)27-16-14-25(15-17-27)9-8-24-10-12-26(13-11-24)23-36-18-6-20-40-22-19-36/h10-17,28H,4-7,18-23H2,1-3H3,(H,33,38)(H,34,39)
• InChIKey: FCNBUIOGQUFEJO-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.69
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-2-[methyl-[4-[2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]-N'-(oxan-2-yloxy)propanediamide?

The IUPAC name of N,2-dimethyl-2-[methyl-[4-[2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]-N'-(oxan-2-yloxy)propanediamide (CID 89413278) is N,2-dimethyl-2-[methyl-[4-[2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]-N'-(oxan-2-yloxy)propanediamide.

What is the SMILES notation for N,2-dimethyl-2-[methyl-[4-[2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]-N'-(oxan-2-yloxy)propanediamide?

The canonical SMILES for N,2-dimethyl-2-[methyl-[4-[2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]-N'-(oxan-2-yloxy)propanediamide is CNC(=O)C(C)(C(=O)NOC1CCCCO1)N(C)C(=O)c1ccc(C#Cc2ccc(CN3CCCOCC3)cc2)cc1.

What is the InChIKey of N,2-dimethyl-2-[methyl-[4-[2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]-N'-(oxan-2-yloxy)propanediamide?

The InChIKey is FCNBUIOGQUFEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O6/c1-32(30(38)33-2,31(39)34-42-28-7-4-5-21-41-28)35(3)29(37)27-16-14-25(15-17-27)9-8-24-10-12-26(13-11-24)23-36-18-6-20-40-22-19-36/h10-17,28H,4-7,18-23H2,1-3H3,(H,33,38)(H,34,39).

What are the key properties of N,2-dimethyl-2-[methyl-[4-[2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]-N'-(oxan-2-yloxy)propanediamide?

N,2-dimethyl-2-[methyl-[4-[2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]-N'-(oxan-2-yloxy)propanediamide has a molecular weight of 576.69 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,2-dimethyl-2-[methyl-[4-[2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethynyl]benzoyl]amino]-N'-(oxan-2-yloxy)propanediamide is sourced from PubChem (CID 89413278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).