N-[2-(diethylamino)ethyl]-N'-hydroxy-4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylbenzenecarboximidamide

C29H34N6O5 — CID 75108216

About N-[2-(diethylamino)ethyl]-N'-hydroxy-4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylbenzenecarboximidamide

N-[2-(diethylamino)ethyl]-N'-hydroxy-4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylbenzenecarboximidamide (PubChem CID 75108216) has the molecular formula C29H34N6O5 and a molecular weight of 546.63 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N'-hydroxy-4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylbenzenecarboximidamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N'-hydroxy-4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylbenzenecarboximidamide
• PubChem CID: 75108216
• Molecular Formula: C29H34N6O5
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.26
• IUPAC Name: N-[2-(diethylamino)ethyl]-N'-hydroxy-4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylbenzenecarboximidamide
• SMILES: CCN(CC)CCN(C)C(=NO)c1ccc(C#CC2(CN3Cc4ccc(OC)cc4C3=O)NC(=O)NC2=O)cc1
• InChI: InChI=1S/C29H34N6O5/c1-5-34(6-2)16-15-33(3)25(32-39)21-9-7-20(8-10-21)13-14-29(27(37)30-28(38)31-29)19-35-18-22-11-12-23(40-4)17-24(22)26(35)36/h7-12,17,39H,5-6,15-16,18-19H2,1-4H3,(H2,30,31,37,38)
• InChIKey: HITJOGCPGHLKNI-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 126.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N'-hydroxy-4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylbenzenecarboximidamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-N'-hydroxy-4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylbenzenecarboximidamide (CID 75108216) is N-[2-(diethylamino)ethyl]-N'-hydroxy-4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylbenzenecarboximidamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-N'-hydroxy-4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylbenzenecarboximidamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-N'-hydroxy-4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylbenzenecarboximidamide is CCN(CC)CCN(C)C(=NO)c1ccc(C#CC2(CN3Cc4ccc(OC)cc4C3=O)NC(=O)NC2=O)cc1.

What is the InChIKey of N-[2-(diethylamino)ethyl]-N'-hydroxy-4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylbenzenecarboximidamide?

The InChIKey is HITJOGCPGHLKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O5/c1-5-34(6-2)16-15-33(3)25(32-39)21-9-7-20(8-10-21)13-14-29(27(37)30-28(38)31-29)19-35-18-22-11-12-23(40-4)17-24(22)26(35)36/h7-12,17,39H,5-6,15-16,18-19H2,1-4H3,(H2,30,31,37,38).

What are the key properties of N-[2-(diethylamino)ethyl]-N'-hydroxy-4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylbenzenecarboximidamide?

N-[2-(diethylamino)ethyl]-N'-hydroxy-4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylbenzenecarboximidamide has a molecular weight of 546.63 g/mol, XLogP of 1.69, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-N'-hydroxy-4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylbenzenecarboximidamide is sourced from PubChem (CID 75108216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).