methyl (E)-3-[3-[cyclohexanecarbonyl-[5-(4-morpholin-4-ylphenyl)pentyl]amino]phenyl]but-2-enoate

C33H44N2O4 — CID 155061976

About methyl (E)-3-[3-[cyclohexanecarbonyl-[5-(4-morpholin-4-ylphenyl)pentyl]amino]phenyl]but-2-enoate

methyl (E)-3-[3-[cyclohexanecarbonyl-[5-(4-morpholin-4-ylphenyl)pentyl]amino]phenyl]but-2-enoate (PubChem CID 155061976) has the molecular formula C33H44N2O4 and a molecular weight of 532.73 g/mol. Its IUPAC name is methyl (E)-3-[3-[cyclohexanecarbonyl-[5-(4-morpholin-4-ylphenyl)pentyl]amino]phenyl]but-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[3-[cyclohexanecarbonyl-[5-(4-morpholin-4-ylphenyl)pentyl]amino]phenyl]but-2-enoate
• PubChem CID: 155061976
• Molecular Formula: C33H44N2O4
• Molecular Weight: 532.73 g/mol
• Exact Mass: 532.33
• IUPAC Name: methyl (E)-3-[3-[cyclohexanecarbonyl-[5-(4-morpholin-4-ylphenyl)pentyl]amino]phenyl]but-2-enoate
• SMILES: COC(=O)/C=C(\C)c1cccc(N(CCCCCc2ccc(N3CCOCC3)cc2)C(=O)C2CCCCC2)c1
• InChI: InChI=1S/C33H44N2O4/c1-26(24-32(36)38-2)29-13-9-14-31(25-29)35(33(37)28-11-6-3-7-12-28)19-8-4-5-10-27-15-17-30(18-16-27)34-20-22-39-23-21-34/h9,13-18,24-25,28H,3-8,10-12,19-23H2,1-2H3/b26-24+
• InChIKey: XDVOWVGOMGIBGJ-SHHOIMCASA-N
• XLogP: 6.43
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.73
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[5-(4-morpholin-4-ylphenyl)pentyl]amino]phenyl]but-2-enoate?

The IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[5-(4-morpholin-4-ylphenyl)pentyl]amino]phenyl]but-2-enoate (CID 155061976) is methyl (E)-3-[3-[cyclohexanecarbonyl-[5-(4-morpholin-4-ylphenyl)pentyl]amino]phenyl]but-2-enoate.

What is the SMILES notation for methyl (E)-3-[3-[cyclohexanecarbonyl-[5-(4-morpholin-4-ylphenyl)pentyl]amino]phenyl]but-2-enoate?

The canonical SMILES for methyl (E)-3-[3-[cyclohexanecarbonyl-[5-(4-morpholin-4-ylphenyl)pentyl]amino]phenyl]but-2-enoate is COC(=O)/C=C(\C)c1cccc(N(CCCCCc2ccc(N3CCOCC3)cc2)C(=O)C2CCCCC2)c1.

What is the InChIKey of methyl (E)-3-[3-[cyclohexanecarbonyl-[5-(4-morpholin-4-ylphenyl)pentyl]amino]phenyl]but-2-enoate?

The InChIKey is XDVOWVGOMGIBGJ-SHHOIMCASA-N. The full InChI is InChI=1S/C33H44N2O4/c1-26(24-32(36)38-2)29-13-9-14-31(25-29)35(33(37)28-11-6-3-7-12-28)19-8-4-5-10-27-15-17-30(18-16-27)34-20-22-39-23-21-34/h9,13-18,24-25,28H,3-8,10-12,19-23H2,1-2H3/b26-24+.

What are the key properties of methyl (E)-3-[3-[cyclohexanecarbonyl-[5-(4-morpholin-4-ylphenyl)pentyl]amino]phenyl]but-2-enoate?

methyl (E)-3-[3-[cyclohexanecarbonyl-[5-(4-morpholin-4-ylphenyl)pentyl]amino]phenyl]but-2-enoate has a molecular weight of 532.73 g/mol, XLogP of 6.43, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[3-[cyclohexanecarbonyl-[5-(4-morpholin-4-ylphenyl)pentyl]amino]phenyl]but-2-enoate is sourced from PubChem (CID 155061976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).