ethyl 4-[1-[2-[4-(dimethylamino)phenyl]ethylamino]ethenyl]-3-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidine-1-carbonyl]benzoate

C40H47N5O4 — CID 167599810

About ethyl 4-[1-[2-[4-(dimethylamino)phenyl]ethylamino]ethenyl]-3-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidine-1-carbonyl]benzoate

ethyl 4-[1-[2-[4-(dimethylamino)phenyl]ethylamino]ethenyl]-3-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidine-1-carbonyl]benzoate (PubChem CID 167599810) has the molecular formula C40H47N5O4 and a molecular weight of 661.85 g/mol. Its IUPAC name is ethyl 4-[1-[2-[4-(dimethylamino)phenyl]ethylamino]ethenyl]-3-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidine-1-carbonyl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[1-[2-[4-(dimethylamino)phenyl]ethylamino]ethenyl]-3-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidine-1-carbonyl]benzoate
• PubChem CID: 167599810
• Molecular Formula: C40H47N5O4
• Molecular Weight: 661.85 g/mol
• Exact Mass: 661.36
• IUPAC Name: ethyl 4-[1-[2-[4-(dimethylamino)phenyl]ethylamino]ethenyl]-3-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidine-1-carbonyl]benzoate
• SMILES: C=C(NCCc1ccc(N(C)C)cc1)c1ccc(C(=O)OCC)cc1C(=O)N1CCC(Oc2ccc(-c3ccc(N(C)C)cc3)cn2)CC1
• InChI: InChI=1S/C40H47N5O4/c1-7-48-40(47)31-12-18-36(28(2)41-23-20-29-8-14-33(15-9-29)43(3)4)37(26-31)39(46)45-24-21-35(22-25-45)49-38-19-13-32(27-42-38)30-10-16-34(17-11-30)44(5)6/h8-19,26-27,35,41H,2,7,20-25H2,1,3-6H3
• InChIKey: NFFVLTCYNOPNPI-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 87.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.85
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[2-[4-(dimethylamino)phenyl]ethylamino]ethenyl]-3-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidine-1-carbonyl]benzoate?

The IUPAC name of ethyl 4-[1-[2-[4-(dimethylamino)phenyl]ethylamino]ethenyl]-3-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidine-1-carbonyl]benzoate (CID 167599810) is ethyl 4-[1-[2-[4-(dimethylamino)phenyl]ethylamino]ethenyl]-3-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidine-1-carbonyl]benzoate.

What is the SMILES notation for ethyl 4-[1-[2-[4-(dimethylamino)phenyl]ethylamino]ethenyl]-3-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidine-1-carbonyl]benzoate?

The canonical SMILES for ethyl 4-[1-[2-[4-(dimethylamino)phenyl]ethylamino]ethenyl]-3-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidine-1-carbonyl]benzoate is C=C(NCCc1ccc(N(C)C)cc1)c1ccc(C(=O)OCC)cc1C(=O)N1CCC(Oc2ccc(-c3ccc(N(C)C)cc3)cn2)CC1.

What is the InChIKey of ethyl 4-[1-[2-[4-(dimethylamino)phenyl]ethylamino]ethenyl]-3-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidine-1-carbonyl]benzoate?

The InChIKey is NFFVLTCYNOPNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N5O4/c1-7-48-40(47)31-12-18-36(28(2)41-23-20-29-8-14-33(15-9-29)43(3)4)37(26-31)39(46)45-24-21-35(22-25-45)49-38-19-13-32(27-42-38)30-10-16-34(17-11-30)44(5)6/h8-19,26-27,35,41H,2,7,20-25H2,1,3-6H3.

What are the key properties of ethyl 4-[1-[2-[4-(dimethylamino)phenyl]ethylamino]ethenyl]-3-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidine-1-carbonyl]benzoate?

ethyl 4-[1-[2-[4-(dimethylamino)phenyl]ethylamino]ethenyl]-3-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidine-1-carbonyl]benzoate has a molecular weight of 661.85 g/mol, XLogP of 6.54, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[1-[2-[4-(dimethylamino)phenyl]ethylamino]ethenyl]-3-[4-[[5-[4-(dimethylamino)phenyl]-2-pyridinyl]oxy]piperidine-1-carbonyl]benzoate is sourced from PubChem (CID 167599810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).