2-chloro-N-[3-methyl-1-[2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide

C25H29ClN4O5 — CID 5018350

About 2-chloro-N-[3-methyl-1-[2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide

2-chloro-N-[3-methyl-1-[2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide (PubChem CID 5018350) has the molecular formula C25H29ClN4O5 and a molecular weight of 500.98 g/mol. Its IUPAC name is 2-chloro-N-[3-methyl-1-[2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[3-methyl-1-[2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
• PubChem CID: 5018350
• Molecular Formula: C25H29ClN4O5
• Molecular Weight: 500.98 g/mol
• Exact Mass: 500.18
• IUPAC Name: 2-chloro-N-[3-methyl-1-[2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
• SMILES: CC(C)C(NC(=O)c1ccccc1Cl)C(=O)NN=Cc1ccc(OCC(=O)N2CCOCC2)cc1
• InChI: InChI=1S/C25H29ClN4O5/c1-17(2)23(28-24(32)20-5-3-4-6-21(20)26)25(33)29-27-15-18-7-9-19(10-8-18)35-16-22(31)30-11-13-34-14-12-30/h3-10,15,17,23H,11-14,16H2,1-2H3,(H,28,32)(H,29,33)
• InChIKey: RNURLYIJOKRIQX-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 109.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.98
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
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-chloro-N-[3-methyl-1-[2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide?

The IUPAC name of 2-chloro-N-[3-methyl-1-[2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide (CID 5018350) is 2-chloro-N-[3-methyl-1-[2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for 2-chloro-N-[3-methyl-1-[2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide?

The canonical SMILES for 2-chloro-N-[3-methyl-1-[2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide is CC(C)C(NC(=O)c1ccccc1Cl)C(=O)NN=Cc1ccc(OCC(=O)N2CCOCC2)cc1.

What is the InChIKey of 2-chloro-N-[3-methyl-1-[2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide?

The InChIKey is RNURLYIJOKRIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O5/c1-17(2)23(28-24(32)20-5-3-4-6-21(20)26)25(33)29-27-15-18-7-9-19(10-8-18)35-16-22(31)30-11-13-34-14-12-30/h3-10,15,17,23H,11-14,16H2,1-2H3,(H,28,32)(H,29,33).

What are the key properties of 2-chloro-N-[3-methyl-1-[2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide?

2-chloro-N-[3-methyl-1-[2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide has a molecular weight of 500.98 g/mol, XLogP of 2.48, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[3-methyl-1-[2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 5018350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).