2-(dimethylamino)ethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate

C35H43N3O3 — CID 135310315

About 2-(dimethylamino)ethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate

2-(dimethylamino)ethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate (PubChem CID 135310315) has the molecular formula C35H43N3O3 and a molecular weight of 553.75 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: 2-(dimethylamino)ethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
• PubChem CID: 135310315
• Molecular Formula: C35H43N3O3
• Molecular Weight: 553.75 g/mol
• Exact Mass: 553.33
• IUPAC Name: 2-(dimethylamino)ethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
• SMILES: CN(C)CCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2CCCCC2)c1
• InChI: InChI=1S/C35H43N3O3/c1-36(2)23-24-41-34(39)22-15-27-9-8-12-33(25-27)38(35(40)31-10-6-5-7-11-31)26-28-13-16-29(17-14-28)30-18-20-32(21-19-30)37(3)4/h8-9,12-22,25,31H,5-7,10-11,23-24,26H2,1-4H3/b22-15+
• InChIKey: LLFPAXWUJCKUMG-PXLXIMEGSA-N
• XLogP: 6.65
• TPSA: 53.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.75
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?

The IUPAC name of 2-(dimethylamino)ethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate (CID 135310315) is 2-(dimethylamino)ethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate.

What is the SMILES notation for 2-(dimethylamino)ethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?

The canonical SMILES for 2-(dimethylamino)ethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate is CN(C)CCOC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2CCCCC2)c1.

What is the InChIKey of 2-(dimethylamino)ethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?

The InChIKey is LLFPAXWUJCKUMG-PXLXIMEGSA-N. The full InChI is InChI=1S/C35H43N3O3/c1-36(2)23-24-41-34(39)22-15-27-9-8-12-33(25-27)38(35(40)31-10-6-5-7-11-31)26-28-13-16-29(17-14-28)30-18-20-32(21-19-30)37(3)4/h8-9,12-22,25,31H,5-7,10-11,23-24,26H2,1-4H3/b22-15+.

What are the key properties of 2-(dimethylamino)ethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate?

2-(dimethylamino)ethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate has a molecular weight of 553.75 g/mol, XLogP of 6.65, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)ethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 135310315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).