N-[1-[2-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

C28H30BrN3O4 — CID 3500177

About N-[1-[2-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

N-[1-[2-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 3500177) has the molecular formula C28H30BrN3O4 and a molecular weight of 552.47 g/mol. Its IUPAC name is N-[1-[2-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[2-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
• PubChem CID: 3500177
• Molecular Formula: C28H30BrN3O4
• Molecular Weight: 552.47 g/mol
• Exact Mass: 551.14
• IUPAC Name: N-[1-[2-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
• SMILES: CCOc1cc(C=NNC(=O)C(NC(=O)c2ccccc2)C(C)C)ccc1OCc1ccc(Br)cc1
• InChI: InChI=1S/C28H30BrN3O4/c1-4-35-25-16-21(12-15-24(25)36-18-20-10-13-23(29)14-11-20)17-30-32-28(34)26(19(2)3)31-27(33)22-8-6-5-7-9-22/h5-17,19,26H,4,18H2,1-3H3,(H,31,33)(H,32,34)
• InChIKey: NEJKNUNNXCALKD-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.47
LogP ≤ 5	5.33
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-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?

The IUPAC name of N-[1-[2-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (CID 3500177) is N-[1-[2-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for N-[1-[2-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?

The canonical SMILES for N-[1-[2-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is CCOc1cc(C=NNC(=O)C(NC(=O)c2ccccc2)C(C)C)ccc1OCc1ccc(Br)cc1.

What is the InChIKey of N-[1-[2-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?

The InChIKey is NEJKNUNNXCALKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrN3O4/c1-4-35-25-16-21(12-15-24(25)36-18-20-10-13-23(29)14-11-20)17-30-32-28(34)26(19(2)3)31-27(33)22-8-6-5-7-9-22/h5-17,19,26H,4,18H2,1-3H3,(H,31,33)(H,32,34).

What are the key properties of N-[1-[2-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?

N-[1-[2-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 552.47 g/mol, XLogP of 5.33, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 3500177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).