N-[1-[2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide

C27H28ClN3O4 — CID 4559929

About N-[1-[2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide

N-[1-[2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide (PubChem CID 4559929) has the molecular formula C27H28ClN3O4 and a molecular weight of 493.99 g/mol. Its IUPAC name is N-[1-[2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[1-[2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
• PubChem CID: 4559929
• Molecular Formula: C27H28ClN3O4
• Molecular Weight: 493.99 g/mol
• Exact Mass: 493.18
• IUPAC Name: N-[1-[2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)NC(C(=O)NN=Cc2ccccc2OCc2ccccc2Cl)C(C)C)cc1
• InChI: InChI=1S/C27H28ClN3O4/c1-18(2)25(30-26(32)19-12-14-22(34-3)15-13-19)27(33)31-29-16-20-8-5-7-11-24(20)35-17-21-9-4-6-10-23(21)28/h4-16,18,25H,17H2,1-3H3,(H,30,32)(H,31,33)
• InChIKey: YTKMGSVEZDDQIQ-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.99
LogP ≤ 5	4.83
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 N-[1-[2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide?

The IUPAC name of N-[1-[2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide (CID 4559929) is N-[1-[2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide.

What is the SMILES notation for N-[1-[2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide?

The canonical SMILES for N-[1-[2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)NC(C(=O)NN=Cc2ccccc2OCc2ccccc2Cl)C(C)C)cc1.

What is the InChIKey of N-[1-[2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide?

The InChIKey is YTKMGSVEZDDQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O4/c1-18(2)25(30-26(32)19-12-14-22(34-3)15-13-19)27(33)31-29-16-20-8-5-7-11-24(20)35-17-21-9-4-6-10-23(21)28/h4-16,18,25H,17H2,1-3H3,(H,30,32)(H,31,33).

What are the key properties of N-[1-[2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide?

N-[1-[2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide has a molecular weight of 493.99 g/mol, XLogP of 4.83, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 4559929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).