methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2E)-2-[(4-pyridin-2-ylphenyl)methylidene]hydrazinyl]butan-2-yl]carbamate;(E)-(4-pyridin-2-ylphenyl)methylidenehydrazine

C32H35N7O3 — CID 172958287

About methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2E)-2-[(4-pyridin-2-ylphenyl)methylidene]hydrazinyl]butan-2-yl]carbamate;(E)-(4-pyridin-2-ylphenyl)methylidenehydrazine

methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2E)-2-[(4-pyridin-2-ylphenyl)methylidene]hydrazinyl]butan-2-yl]carbamate;(E)-(4-pyridin-2-ylphenyl)methylidenehydrazine (PubChem CID 172958287) has the molecular formula C32H35N7O3 and a molecular weight of 565.68 g/mol. Its IUPAC name is methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2E)-2-[(4-pyridin-2-ylphenyl)methylidene]hydrazinyl]butan-2-yl]carbamate;(E)-(4-pyridin-2-ylphenyl)methylidenehydrazine.

Molecular Properties

• Compound Name: methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2E)-2-[(4-pyridin-2-ylphenyl)methylidene]hydrazinyl]butan-2-yl]carbamate;(E)-(4-pyridin-2-ylphenyl)methylidenehydrazine
• PubChem CID: 172958287
• Molecular Formula: C32H35N7O3
• Molecular Weight: 565.68 g/mol
• Exact Mass: 565.28
• IUPAC Name: methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2E)-2-[(4-pyridin-2-ylphenyl)methylidene]hydrazinyl]butan-2-yl]carbamate;(E)-(4-pyridin-2-ylphenyl)methylidenehydrazine
• SMILES: COC(=O)N[C@H](C(=O)N/N=C/c1ccc(-c2ccccn2)cc1)C(C)(C)C.N/N=C/c1ccc(-c2ccccn2)cc1
• InChI: InChI=1S/C20H24N4O3.C12H11N3/c1-20(2,3)17(23-19(26)27-4)18(25)24-22-13-14-8-10-15(11-9-14)16-7-5-6-12-21-16;13-15-9-10-4-6-11(7-5-10)12-3-1-2-8-14-12/h5-13,17H,1-4H3,(H,23,26)(H,24,25);1-9H,13H2/b22-13+;15-9+/t17-;/m1./s1
• InChIKey: UJMPODKIPJKVES-ZAWXACEKSA-N
• XLogP: 5.01
• TPSA: 143.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.68
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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 methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2E)-2-[(4-pyridin-2-ylphenyl)methylidene]hydrazinyl]butan-2-yl]carbamate;(E)-(4-pyridin-2-ylphenyl)methylidenehydrazine?

The IUPAC name of methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2E)-2-[(4-pyridin-2-ylphenyl)methylidene]hydrazinyl]butan-2-yl]carbamate;(E)-(4-pyridin-2-ylphenyl)methylidenehydrazine (CID 172958287) is methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2E)-2-[(4-pyridin-2-ylphenyl)methylidene]hydrazinyl]butan-2-yl]carbamate;(E)-(4-pyridin-2-ylphenyl)methylidenehydrazine.

What is the SMILES notation for methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2E)-2-[(4-pyridin-2-ylphenyl)methylidene]hydrazinyl]butan-2-yl]carbamate;(E)-(4-pyridin-2-ylphenyl)methylidenehydrazine?

The canonical SMILES for methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2E)-2-[(4-pyridin-2-ylphenyl)methylidene]hydrazinyl]butan-2-yl]carbamate;(E)-(4-pyridin-2-ylphenyl)methylidenehydrazine is COC(=O)N[C@H](C(=O)N/N=C/c1ccc(-c2ccccn2)cc1)C(C)(C)C.N/N=C/c1ccc(-c2ccccn2)cc1.

What is the InChIKey of methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2E)-2-[(4-pyridin-2-ylphenyl)methylidene]hydrazinyl]butan-2-yl]carbamate;(E)-(4-pyridin-2-ylphenyl)methylidenehydrazine?

The InChIKey is UJMPODKIPJKVES-ZAWXACEKSA-N. The full InChI is InChI=1S/C20H24N4O3.C12H11N3/c1-20(2,3)17(23-19(26)27-4)18(25)24-22-13-14-8-10-15(11-9-14)16-7-5-6-12-21-16;13-15-9-10-4-6-11(7-5-10)12-3-1-2-8-14-12/h5-13,17H,1-4H3,(H,23,26)(H,24,25);1-9H,13H2/b22-13+;15-9+/t17-;/m1./s1.

What are the key properties of methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2E)-2-[(4-pyridin-2-ylphenyl)methylidene]hydrazinyl]butan-2-yl]carbamate;(E)-(4-pyridin-2-ylphenyl)methylidenehydrazine?

methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2E)-2-[(4-pyridin-2-ylphenyl)methylidene]hydrazinyl]butan-2-yl]carbamate;(E)-(4-pyridin-2-ylphenyl)methylidenehydrazine has a molecular weight of 565.68 g/mol, XLogP of 5.01, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2E)-2-[(4-pyridin-2-ylphenyl)methylidene]hydrazinyl]butan-2-yl]carbamate;(E)-(4-pyridin-2-ylphenyl)methylidenehydrazine is sourced from PubChem (CID 172958287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).