N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-2-(2-oxo-1-pyridinyl)acetamide

C21H27N4O3+ — CID 8883873

About N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-2-(2-oxo-1-pyridinyl)acetamide

N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-2-(2-oxo-1-pyridinyl)acetamide (PubChem CID 8883873) has the molecular formula C21H27N4O3+ and a molecular weight of 383.47 g/mol. Its IUPAC name is N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-2-(2-oxo-1-pyridinyl)acetamide.

Molecular Properties

• Compound Name: N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-2-(2-oxo-1-pyridinyl)acetamide
• PubChem CID: 8883873
• Molecular Formula: C21H27N4O3+
• Molecular Weight: 383.47 g/mol
• Exact Mass: 383.21
• IUPAC Name: N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-2-(2-oxo-1-pyridinyl)acetamide
• SMILES: COc1ccc(/C(C)=N\NC(=O)Cn2ccccc2=O)cc1C[NH+]1CCCC1
• InChI: InChI=1S/C21H26N4O3/c1-16(22-23-20(26)15-25-12-4-3-7-21(25)27)17-8-9-19(28-2)18(13-17)14-24-10-5-6-11-24/h3-4,7-9,12-13H,5-6,10-11,14-15H2,1-2H3,(H,23,26)/p+1/b22-16-
• InChIKey: CEIULVZVQFPZFJ-JWGURIENSA-O
• XLogP: 0.58
• TPSA: 77.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.47
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-2-(2-oxo-1-pyridinyl)acetamide?

The IUPAC name of N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-2-(2-oxo-1-pyridinyl)acetamide (CID 8883873) is N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-2-(2-oxo-1-pyridinyl)acetamide.

What is the SMILES notation for N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-2-(2-oxo-1-pyridinyl)acetamide?

The canonical SMILES for N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-2-(2-oxo-1-pyridinyl)acetamide is COc1ccc(/C(C)=N\NC(=O)Cn2ccccc2=O)cc1C[NH+]1CCCC1.

What is the InChIKey of N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-2-(2-oxo-1-pyridinyl)acetamide?

The InChIKey is CEIULVZVQFPZFJ-JWGURIENSA-O. The full InChI is InChI=1S/C21H26N4O3/c1-16(22-23-20(26)15-25-12-4-3-7-21(25)27)17-8-9-19(28-2)18(13-17)14-24-10-5-6-11-24/h3-4,7-9,12-13H,5-6,10-11,14-15H2,1-2H3,(H,23,26)/p+1/b22-16-.

What are the key properties of N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-2-(2-oxo-1-pyridinyl)acetamide?

N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-2-(2-oxo-1-pyridinyl)acetamide has a molecular weight of 383.47 g/mol, XLogP of 0.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-2-(2-oxo-1-pyridinyl)acetamide is sourced from PubChem (CID 8883873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).