(E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoic acid;N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxopent-1-enyl]phenyl]cyclohexanecarboxamide

C64H72N4O5 — CID 158927064

About (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoic acid;N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxopent-1-enyl]phenyl]cyclohexanecarboxamide

(E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoic acid;N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxopent-1-enyl]phenyl]cyclohexanecarboxamide (PubChem CID 158927064) has the molecular formula C64H72N4O5 and a molecular weight of 977.30 g/mol. Its IUPAC name is (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoic acid;N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxopent-1-enyl]phenyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoic acid;N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxopent-1-enyl]phenyl]cyclohexanecarboxamide
• PubChem CID: 158927064
• Molecular Formula: C64H72N4O5
• Molecular Weight: 977.30 g/mol
• Exact Mass: 976.55
• IUPAC Name: (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoic acid;N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxopent-1-enyl]phenyl]cyclohexanecarboxamide
• SMILES: CCC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2CCCCC2)c1.CN(C)c1ccc(-c2ccc(CN(C(=O)C3CCCCC3)c3cccc(/C=C/C(=O)O)c3)cc2)cc1
• InChI: InChI=1S/C33H38N2O2.C31H34N2O3/c1-4-32(36)22-15-25-9-8-12-31(23-25)35(33(37)29-10-6-5-7-11-29)24-26-13-16-27(17-14-26)28-18-20-30(21-19-28)34(2)3;1-32(2)28-18-16-26(17-19-28)25-14-11-24(12-15-25)22-33(31(36)27-8-4-3-5-9-27)29-10-6-7-23(21-29)13-20-30(34)35/h8-9,12-23,29H,4-7,10-11,24H2,1-3H3;6-7,10-21,27H,3-5,8-9,22H2,1-2H3,(H,34,35)/b22-15+;20-13+
• InChIKey: JIOSEJAFUFEFSK-KNNJBCPFSA-N
• XLogP: 14.16
• TPSA: 101.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.30
LogP ≤ 5	14.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoic acid;N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxopent-1-enyl]phenyl]cyclohexanecarboxamide?

The IUPAC name of (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoic acid;N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxopent-1-enyl]phenyl]cyclohexanecarboxamide (CID 158927064) is (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoic acid;N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxopent-1-enyl]phenyl]cyclohexanecarboxamide.

What is the SMILES notation for (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoic acid;N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxopent-1-enyl]phenyl]cyclohexanecarboxamide?

The canonical SMILES for (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoic acid;N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxopent-1-enyl]phenyl]cyclohexanecarboxamide is CCC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2CCCCC2)c1.CN(C)c1ccc(-c2ccc(CN(C(=O)C3CCCCC3)c3cccc(/C=C/C(=O)O)c3)cc2)cc1.

What is the InChIKey of (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoic acid;N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxopent-1-enyl]phenyl]cyclohexanecarboxamide?

The InChIKey is JIOSEJAFUFEFSK-KNNJBCPFSA-N. The full InChI is InChI=1S/C33H38N2O2.C31H34N2O3/c1-4-32(36)22-15-25-9-8-12-31(23-25)35(33(37)29-10-6-5-7-11-29)24-26-13-16-27(17-14-26)28-18-20-30(21-19-28)34(2)3;1-32(2)28-18-16-26(17-19-28)25-14-11-24(12-15-25)22-33(31(36)27-8-4-3-5-9-27)29-10-6-7-23(21-29)13-20-30(34)35/h8-9,12-23,29H,4-7,10-11,24H2,1-3H3;6-7,10-21,27H,3-5,8-9,22H2,1-2H3,(H,34,35)/b22-15+;20-13+.

What are the key properties of (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoic acid;N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxopent-1-enyl]phenyl]cyclohexanecarboxamide?

(E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoic acid;N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxopent-1-enyl]phenyl]cyclohexanecarboxamide has a molecular weight of 977.30 g/mol, XLogP of 14.16, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoic acid;N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxopent-1-enyl]phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 158927064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).