5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-[2-methyl-1-(4-morpholin-4-ylphenyl)propyl]pentanamide

C31H39ClN4O3 — CID 69477811

About 5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-[2-methyl-1-(4-morpholin-4-ylphenyl)propyl]pentanamide

5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-[2-methyl-1-(4-morpholin-4-ylphenyl)propyl]pentanamide (PubChem CID 69477811) has the molecular formula C31H39ClN4O3 and a molecular weight of 551.13 g/mol. Its IUPAC name is 5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-[2-methyl-1-(4-morpholin-4-ylphenyl)propyl]pentanamide.

Molecular Properties

• Compound Name: 5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-[2-methyl-1-(4-morpholin-4-ylphenyl)propyl]pentanamide
• PubChem CID: 69477811
• Molecular Formula: C31H39ClN4O3
• Molecular Weight: 551.13 g/mol
• Exact Mass: 550.27
• IUPAC Name: 5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-[2-methyl-1-(4-morpholin-4-ylphenyl)propyl]pentanamide
• SMILES: COc1cc(C=C(CCCCl)C(=O)NC(c2ccc(N3CCOCC3)cc2)C(C)C)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C31H39ClN4O3/c1-22(2)30(25-8-10-27(11-9-25)35-14-16-39-17-15-35)34-31(37)26(6-5-13-32)18-24-7-12-28(29(19-24)38-4)36-20-23(3)33-21-36/h7-12,18-22,30H,5-6,13-17H2,1-4H3,(H,34,37)
• InChIKey: ABEKQWODSNAXEY-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 68.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.13
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-[2-methyl-1-(4-morpholin-4-ylphenyl)propyl]pentanamide?

The IUPAC name of 5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-[2-methyl-1-(4-morpholin-4-ylphenyl)propyl]pentanamide (CID 69477811) is 5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-[2-methyl-1-(4-morpholin-4-ylphenyl)propyl]pentanamide.

What is the SMILES notation for 5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-[2-methyl-1-(4-morpholin-4-ylphenyl)propyl]pentanamide?

The canonical SMILES for 5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-[2-methyl-1-(4-morpholin-4-ylphenyl)propyl]pentanamide is COc1cc(C=C(CCCCl)C(=O)NC(c2ccc(N3CCOCC3)cc2)C(C)C)ccc1-n1cnc(C)c1.

What is the InChIKey of 5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-[2-methyl-1-(4-morpholin-4-ylphenyl)propyl]pentanamide?

The InChIKey is ABEKQWODSNAXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClN4O3/c1-22(2)30(25-8-10-27(11-9-25)35-14-16-39-17-15-35)34-31(37)26(6-5-13-32)18-24-7-12-28(29(19-24)38-4)36-20-23(3)33-21-36/h7-12,18-22,30H,5-6,13-17H2,1-4H3,(H,34,37).

What are the key properties of 5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-[2-methyl-1-(4-morpholin-4-ylphenyl)propyl]pentanamide?

5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-[2-methyl-1-(4-morpholin-4-ylphenyl)propyl]pentanamide has a molecular weight of 551.13 g/mol, XLogP of 5.94, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-[2-methyl-1-(4-morpholin-4-ylphenyl)propyl]pentanamide is sourced from PubChem (CID 69477811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).