N-[(1S)-3-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide

C33H32N4O5 — CID 126010436

About N-[(1S)-3-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide

N-[(1S)-3-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide (PubChem CID 126010436) has the molecular formula C33H32N4O5 and a molecular weight of 564.64 g/mol. Its IUPAC name is N-[(1S)-3-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide.

Molecular Properties

• Compound Name: N-[(1S)-3-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
• PubChem CID: 126010436
• Molecular Formula: C33H32N4O5
• Molecular Weight: 564.64 g/mol
• Exact Mass: 564.24
• IUPAC Name: N-[(1S)-3-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
• SMILES: CCOc1cc(/C=N\NC(=O)C[C@H](NC(=O)c2ccccc2)c2ccccc2)ccc1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C33H32N4O5/c1-2-41-30-20-24(18-19-29(30)42-23-32(39)35-27-16-10-5-11-17-27)22-34-37-31(38)21-28(25-12-6-3-7-13-25)36-33(40)26-14-8-4-9-15-26/h3-20,22,28H,2,21,23H2,1H3,(H,35,39)(H,36,40)(H,37,38)/b34-22-/t28-/m0/s1
• InChIKey: VGTDWGHFIKQBAT-REHUEKKTSA-N
• XLogP: 5.11
• TPSA: 118.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.64
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
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 N-[(1S)-3-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide?

The IUPAC name of N-[(1S)-3-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide (CID 126010436) is N-[(1S)-3-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide.

What is the SMILES notation for N-[(1S)-3-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide?

The canonical SMILES for N-[(1S)-3-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide is CCOc1cc(/C=N\NC(=O)C[C@H](NC(=O)c2ccccc2)c2ccccc2)ccc1OCC(=O)Nc1ccccc1.

What is the InChIKey of N-[(1S)-3-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide?

The InChIKey is VGTDWGHFIKQBAT-REHUEKKTSA-N. The full InChI is InChI=1S/C33H32N4O5/c1-2-41-30-20-24(18-19-29(30)42-23-32(39)35-27-16-10-5-11-17-27)22-34-37-31(38)21-28(25-12-6-3-7-13-25)36-33(40)26-14-8-4-9-15-26/h3-20,22,28H,2,21,23H2,1H3,(H,35,39)(H,36,40)(H,37,38)/b34-22-/t28-/m0/s1.

What are the key properties of N-[(1S)-3-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide?

N-[(1S)-3-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide has a molecular weight of 564.64 g/mol, XLogP of 5.11, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide is sourced from PubChem (CID 126010436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).