4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-(4-phenylmethoxyphenyl)piperazine-1-carboximidamide

C32H29N5O3 — CID 22629278

About 4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-(4-phenylmethoxyphenyl)piperazine-1-carboximidamide

4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-(4-phenylmethoxyphenyl)piperazine-1-carboximidamide (PubChem CID 22629278) has the molecular formula C32H29N5O3 and a molecular weight of 531.62 g/mol. Its IUPAC name is 4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-(4-phenylmethoxyphenyl)piperazine-1-carboximidamide.

Molecular Properties

• Compound Name: 4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-(4-phenylmethoxyphenyl)piperazine-1-carboximidamide
• PubChem CID: 22629278
• Molecular Formula: C32H29N5O3
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.23
• IUPAC Name: 4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-(4-phenylmethoxyphenyl)piperazine-1-carboximidamide
• SMILES: N/C(=N\c1ccc(OCc2ccccc2)cc1)N1CCN(/C=C2/N=C(c3cccc4ccccc34)OC2=O)CC1
• InChI: InChI=1S/C32H29N5O3/c33-32(34-25-13-15-26(16-14-25)39-22-23-7-2-1-3-8-23)37-19-17-36(18-20-37)21-29-31(38)40-30(35-29)28-12-6-10-24-9-4-5-11-27(24)28/h1-16,21H,17-20,22H2,(H2,33,34)/b29-21+
• InChIKey: INXCVZURQMHHAX-XHLNEMQHSA-N
• XLogP: 4.83
• TPSA: 92.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-(4-phenylmethoxyphenyl)piperazine-1-carboximidamide?

The IUPAC name of 4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-(4-phenylmethoxyphenyl)piperazine-1-carboximidamide (CID 22629278) is 4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-(4-phenylmethoxyphenyl)piperazine-1-carboximidamide.

What is the SMILES notation for 4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-(4-phenylmethoxyphenyl)piperazine-1-carboximidamide?

The canonical SMILES for 4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-(4-phenylmethoxyphenyl)piperazine-1-carboximidamide is N/C(=N\c1ccc(OCc2ccccc2)cc1)N1CCN(/C=C2/N=C(c3cccc4ccccc34)OC2=O)CC1.

What is the InChIKey of 4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-(4-phenylmethoxyphenyl)piperazine-1-carboximidamide?

The InChIKey is INXCVZURQMHHAX-XHLNEMQHSA-N. The full InChI is InChI=1S/C32H29N5O3/c33-32(34-25-13-15-26(16-14-25)39-22-23-7-2-1-3-8-23)37-19-17-36(18-20-37)21-29-31(38)40-30(35-29)28-12-6-10-24-9-4-5-11-27(24)28/h1-16,21H,17-20,22H2,(H2,33,34)/b29-21+.

What are the key properties of 4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-(4-phenylmethoxyphenyl)piperazine-1-carboximidamide?

4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-(4-phenylmethoxyphenyl)piperazine-1-carboximidamide has a molecular weight of 531.62 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-(4-phenylmethoxyphenyl)piperazine-1-carboximidamide is sourced from PubChem (CID 22629278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).