2-(4-ethylphenoxy)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide

C29H30N4O3 — CID 4123323

About 2-(4-ethylphenoxy)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide

2-(4-ethylphenoxy)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide (PubChem CID 4123323) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is 2-(4-ethylphenoxy)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(4-ethylphenoxy)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide
• PubChem CID: 4123323
• Molecular Formula: C29H30N4O3
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.23
• IUPAC Name: 2-(4-ethylphenoxy)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide
• SMILES: CCCOc1ccc(-c2nn(-c3ccccc3)cc2C=NNC(=O)COc2ccc(CC)cc2)cc1
• InChI: InChI=1S/C29H30N4O3/c1-3-18-35-26-16-12-23(13-17-26)29-24(20-33(32-29)25-8-6-5-7-9-25)19-30-31-28(34)21-36-27-14-10-22(4-2)11-15-27/h5-17,19-20H,3-4,18,21H2,1-2H3,(H,31,34)
• InChIKey: YOQLBPMRRFMRCD-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 77.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(4-ethylphenoxy)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide?

The IUPAC name of 2-(4-ethylphenoxy)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide (CID 4123323) is 2-(4-ethylphenoxy)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide.

What is the SMILES notation for 2-(4-ethylphenoxy)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide?

The canonical SMILES for 2-(4-ethylphenoxy)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide is CCCOc1ccc(-c2nn(-c3ccccc3)cc2C=NNC(=O)COc2ccc(CC)cc2)cc1.

What is the InChIKey of 2-(4-ethylphenoxy)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide?

The InChIKey is YOQLBPMRRFMRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3/c1-3-18-35-26-16-12-23(13-17-26)29-24(20-33(32-29)25-8-6-5-7-9-25)19-30-31-28(34)21-36-27-14-10-22(4-2)11-15-27/h5-17,19-20H,3-4,18,21H2,1-2H3,(H,31,34).

What are the key properties of 2-(4-ethylphenoxy)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide?

2-(4-ethylphenoxy)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide has a molecular weight of 482.58 g/mol, XLogP of 5.42, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethylphenoxy)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide is sourced from PubChem (CID 4123323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).