2-[3-cyano-4-(methoxymethyl)-6-methyl-2-oxo-1-pyridinyl]-N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]acetamide

C23H29N5O4 — CID 98005129

About 2-[3-cyano-4-(methoxymethyl)-6-methyl-2-oxo-1-pyridinyl]-N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]acetamide

2-[3-cyano-4-(methoxymethyl)-6-methyl-2-oxo-1-pyridinyl]-N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]acetamide (PubChem CID 98005129) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is 2-[3-cyano-4-(methoxymethyl)-6-methyl-2-oxo-1-pyridinyl]-N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[3-cyano-4-(methoxymethyl)-6-methyl-2-oxo-1-pyridinyl]-N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]acetamide
• PubChem CID: 98005129
• Molecular Formula: C23H29N5O4
• Molecular Weight: 439.52 g/mol
• Exact Mass: 439.22
• IUPAC Name: 2-[3-cyano-4-(methoxymethyl)-6-methyl-2-oxo-1-pyridinyl]-N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]acetamide
• SMILES: CCN(CC)c1ccc(/C=N\NC(=O)Cn2c(C)cc(COC)c(C#N)c2=O)c(OC)c1
• InChI: InChI=1S/C23H29N5O4/c1-6-27(7-2)19-9-8-17(21(11-19)32-5)13-25-26-22(29)14-28-16(3)10-18(15-31-4)20(12-24)23(28)30/h8-11,13H,6-7,14-15H2,1-5H3,(H,26,29)/b25-13-
• InChIKey: JPYPTZPDRAVHPX-MXAYSNPKSA-N
• XLogP: 2.18
• TPSA: 108.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.52
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-(methoxymethyl)-6-methyl-2-oxo-1-pyridinyl]-N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]acetamide?

The IUPAC name of 2-[3-cyano-4-(methoxymethyl)-6-methyl-2-oxo-1-pyridinyl]-N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]acetamide (CID 98005129) is 2-[3-cyano-4-(methoxymethyl)-6-methyl-2-oxo-1-pyridinyl]-N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-[3-cyano-4-(methoxymethyl)-6-methyl-2-oxo-1-pyridinyl]-N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]acetamide?

The canonical SMILES for 2-[3-cyano-4-(methoxymethyl)-6-methyl-2-oxo-1-pyridinyl]-N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]acetamide is CCN(CC)c1ccc(/C=N\NC(=O)Cn2c(C)cc(COC)c(C#N)c2=O)c(OC)c1.

What is the InChIKey of 2-[3-cyano-4-(methoxymethyl)-6-methyl-2-oxo-1-pyridinyl]-N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]acetamide?

The InChIKey is JPYPTZPDRAVHPX-MXAYSNPKSA-N. The full InChI is InChI=1S/C23H29N5O4/c1-6-27(7-2)19-9-8-17(21(11-19)32-5)13-25-26-22(29)14-28-16(3)10-18(15-31-4)20(12-24)23(28)30/h8-11,13H,6-7,14-15H2,1-5H3,(H,26,29)/b25-13-.

What are the key properties of 2-[3-cyano-4-(methoxymethyl)-6-methyl-2-oxo-1-pyridinyl]-N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]acetamide?

2-[3-cyano-4-(methoxymethyl)-6-methyl-2-oxo-1-pyridinyl]-N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]acetamide has a molecular weight of 439.52 g/mol, XLogP of 2.18, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyano-4-(methoxymethyl)-6-methyl-2-oxo-1-pyridinyl]-N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]acetamide is sourced from PubChem (CID 98005129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).