4-chloro-N-[1-[2-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide

C28H27ClN4O3 — CID 3598174

About 4-chloro-N-[1-[2-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide

4-chloro-N-[1-[2-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide (PubChem CID 3598174) has the molecular formula C28H27ClN4O3 and a molecular weight of 503.00 g/mol. Its IUPAC name is 4-chloro-N-[1-[2-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[1-[2-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide
• PubChem CID: 3598174
• Molecular Formula: C28H27ClN4O3
• Molecular Weight: 503.00 g/mol
• Exact Mass: 502.18
• IUPAC Name: 4-chloro-N-[1-[2-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide
• SMILES: CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)NN=Cc1ccccc1OCc1ccccc1C#N
• InChI: InChI=1S/C28H27ClN4O3/c1-19(2)15-25(32-27(34)20-11-13-24(29)14-12-20)28(35)33-31-17-22-8-5-6-10-26(22)36-18-23-9-4-3-7-21(23)16-30/h3-14,17,19,25H,15,18H2,1-2H3,(H,32,34)(H,33,35)
• InChIKey: GOGOVEMNFJUMIY-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 103.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.00
LogP ≤ 5	5.09
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 4-chloro-N-[1-[2-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide?

The IUPAC name of 4-chloro-N-[1-[2-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide (CID 3598174) is 4-chloro-N-[1-[2-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide.

What is the SMILES notation for 4-chloro-N-[1-[2-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide?

The canonical SMILES for 4-chloro-N-[1-[2-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide is CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)NN=Cc1ccccc1OCc1ccccc1C#N.

What is the InChIKey of 4-chloro-N-[1-[2-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide?

The InChIKey is GOGOVEMNFJUMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O3/c1-19(2)15-25(32-27(34)20-11-13-24(29)14-12-20)28(35)33-31-17-22-8-5-6-10-26(22)36-18-23-9-4-3-7-21(23)16-30/h3-14,17,19,25H,15,18H2,1-2H3,(H,32,34)(H,33,35).

What are the key properties of 4-chloro-N-[1-[2-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide?

4-chloro-N-[1-[2-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide has a molecular weight of 503.00 g/mol, XLogP of 5.09, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[1-[2-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 3598174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).