N,N-diethyl-4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzenecarboximidamide

C26H27N5O4 — CID 90788065

About N,N-diethyl-4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzenecarboximidamide

N,N-diethyl-4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzenecarboximidamide (PubChem CID 90788065) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is N,N-diethyl-4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: N,N-diethyl-4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzenecarboximidamide
• PubChem CID: 90788065
• Molecular Formula: C26H27N5O4
• Molecular Weight: 473.53 g/mol
• Exact Mass: 473.21
• IUPAC Name: N,N-diethyl-4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzenecarboximidamide
• SMILES: [H]/N=C(/c1ccc(C#CC2(CN3Cc4ccc(OC)cc4C3=O)NC(=O)NC2=O)cc1)N(CC)CC
• InChI: InChI=1S/C26H27N5O4/c1-4-30(5-2)22(27)18-8-6-17(7-9-18)12-13-26(24(33)28-25(34)29-26)16-31-15-19-10-11-20(35-3)14-21(19)23(31)32/h6-11,14,27H,4-5,15-16H2,1-3H3,(H2,28,29,33,34)/b27-22-
• InChIKey: YSWGIYRCJOILPT-QYQHSDTDSA-N
• XLogP: 1.95
• TPSA: 114.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.53
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzenecarboximidamide?

The IUPAC name of N,N-diethyl-4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzenecarboximidamide (CID 90788065) is N,N-diethyl-4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzenecarboximidamide.

What is the SMILES notation for N,N-diethyl-4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzenecarboximidamide?

The canonical SMILES for N,N-diethyl-4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzenecarboximidamide is [H]/N=C(/c1ccc(C#CC2(CN3Cc4ccc(OC)cc4C3=O)NC(=O)NC2=O)cc1)N(CC)CC.

What is the InChIKey of N,N-diethyl-4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzenecarboximidamide?

The InChIKey is YSWGIYRCJOILPT-QYQHSDTDSA-N. The full InChI is InChI=1S/C26H27N5O4/c1-4-30(5-2)22(27)18-8-6-17(7-9-18)12-13-26(24(33)28-25(34)29-26)16-31-15-19-10-11-20(35-3)14-21(19)23(31)32/h6-11,14,27H,4-5,15-16H2,1-3H3,(H2,28,29,33,34)/b27-22-.

What are the key properties of N,N-diethyl-4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzenecarboximidamide?

N,N-diethyl-4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzenecarboximidamide has a molecular weight of 473.53 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzenecarboximidamide is sourced from PubChem (CID 90788065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).