N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzamide

C30H33BrN4O4 — CID 6029525

About N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzamide

N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzamide (PubChem CID 6029525) has the molecular formula C30H33BrN4O4 and a molecular weight of 593.52 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzamide
• PubChem CID: 6029525
• Molecular Formula: C30H33BrN4O4
• Molecular Weight: 593.52 g/mol
• Exact Mass: 592.17
• IUPAC Name: N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzamide
• SMILES: C=CCOc1c(Br)cc(/C=N\NC(=O)c2ccc(CN3CCN(c4ccccc4OC)CC3)cc2)cc1OC
• InChI: InChI=1S/C30H33BrN4O4/c1-4-17-39-29-25(31)18-23(19-28(29)38-3)20-32-33-30(36)24-11-9-22(10-12-24)21-34-13-15-35(16-14-34)26-7-5-6-8-27(26)37-2/h4-12,18-20H,1,13-17,21H2,2-3H3,(H,33,36)/b32-20-
• InChIKey: KPOTZNAPAXDRGU-RGXNXFOYSA-N
• XLogP: 5.12
• TPSA: 75.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.52
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzamide?

The IUPAC name of N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzamide (CID 6029525) is N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzamide.

What is the SMILES notation for N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzamide?

The canonical SMILES for N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzamide is C=CCOc1c(Br)cc(/C=N\NC(=O)c2ccc(CN3CCN(c4ccccc4OC)CC3)cc2)cc1OC.

What is the InChIKey of N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzamide?

The InChIKey is KPOTZNAPAXDRGU-RGXNXFOYSA-N. The full InChI is InChI=1S/C30H33BrN4O4/c1-4-17-39-29-25(31)18-23(19-28(29)38-3)20-32-33-30(36)24-11-9-22(10-12-24)21-34-13-15-35(16-14-34)26-7-5-6-8-27(26)37-2/h4-12,18-20H,1,13-17,21H2,2-3H3,(H,33,36)/b32-20-.

What are the key properties of N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzamide?

N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzamide has a molecular weight of 593.52 g/mol, XLogP of 5.12, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzamide is sourced from PubChem (CID 6029525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).