2-[[[1-[2-(dimethylamino)ethyl-ethylamino]-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]methyl]pyridine-4-carboxylic acid

C20H32N4O5 — CID 121346770

About 2-[[[1-[2-(dimethylamino)ethyl-ethylamino]-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]methyl]pyridine-4-carboxylic acid

2-[[[1-[2-(dimethylamino)ethyl-ethylamino]-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]methyl]pyridine-4-carboxylic acid (PubChem CID 121346770) has the molecular formula C20H32N4O5 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-[[[1-[2-(dimethylamino)ethyl-ethylamino]-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]methyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[[1-[2-(dimethylamino)ethyl-ethylamino]-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]methyl]pyridine-4-carboxylic acid
• PubChem CID: 121346770
• Molecular Formula: C20H32N4O5
• Molecular Weight: 408.50 g/mol
• Exact Mass: 408.24
• IUPAC Name: 2-[[[1-[2-(dimethylamino)ethyl-ethylamino]-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]methyl]pyridine-4-carboxylic acid
• SMILES: CCN(CCN(C)C)C(=O)C(NCc1cc(C(=O)O)ccn1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H32N4O5/c1-7-24(11-10-23(5)6)17(25)16(19(28)29-20(2,3)4)22-13-15-12-14(18(26)27)8-9-21-15/h8-9,12,16,22H,7,10-11,13H2,1-6H3,(H,26,27)
• InChIKey: UDIWMPLDGXSGSK-UHFFFAOYSA-N
• XLogP: 0.99
• TPSA: 112.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.50
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-[2-(dimethylamino)ethyl-ethylamino]-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]methyl]pyridine-4-carboxylic acid?

The IUPAC name of 2-[[[1-[2-(dimethylamino)ethyl-ethylamino]-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]methyl]pyridine-4-carboxylic acid (CID 121346770) is 2-[[[1-[2-(dimethylamino)ethyl-ethylamino]-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]methyl]pyridine-4-carboxylic acid.

What is the SMILES notation for 2-[[[1-[2-(dimethylamino)ethyl-ethylamino]-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]methyl]pyridine-4-carboxylic acid?

The canonical SMILES for 2-[[[1-[2-(dimethylamino)ethyl-ethylamino]-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]methyl]pyridine-4-carboxylic acid is CCN(CCN(C)C)C(=O)C(NCc1cc(C(=O)O)ccn1)C(=O)OC(C)(C)C.

What is the InChIKey of 2-[[[1-[2-(dimethylamino)ethyl-ethylamino]-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]methyl]pyridine-4-carboxylic acid?

The InChIKey is UDIWMPLDGXSGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O5/c1-7-24(11-10-23(5)6)17(25)16(19(28)29-20(2,3)4)22-13-15-12-14(18(26)27)8-9-21-15/h8-9,12,16,22H,7,10-11,13H2,1-6H3,(H,26,27).

What are the key properties of 2-[[[1-[2-(dimethylamino)ethyl-ethylamino]-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]methyl]pyridine-4-carboxylic acid?

2-[[[1-[2-(dimethylamino)ethyl-ethylamino]-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]methyl]pyridine-4-carboxylic acid has a molecular weight of 408.50 g/mol, XLogP of 0.99, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[1-[2-(dimethylamino)ethyl-ethylamino]-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 121346770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).