N-(2-aminoethyl)-2-[4-[[5,6-bis(ethenyl)-2-pyridinyl]methoxy]phenyl]-3-(4-chlorophenyl)prop-2-enamide

C27H26ClN3O2 — CID 123266598

About N-(2-aminoethyl)-2-[4-[[5,6-bis(ethenyl)-2-pyridinyl]methoxy]phenyl]-3-(4-chlorophenyl)prop-2-enamide

N-(2-aminoethyl)-2-[4-[[5,6-bis(ethenyl)-2-pyridinyl]methoxy]phenyl]-3-(4-chlorophenyl)prop-2-enamide (PubChem CID 123266598) has the molecular formula C27H26ClN3O2 and a molecular weight of 459.98 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[4-[[5,6-bis(ethenyl)-2-pyridinyl]methoxy]phenyl]-3-(4-chlorophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-2-[4-[[5,6-bis(ethenyl)-2-pyridinyl]methoxy]phenyl]-3-(4-chlorophenyl)prop-2-enamide
• PubChem CID: 123266598
• Molecular Formula: C27H26ClN3O2
• Molecular Weight: 459.98 g/mol
• Exact Mass: 459.17
• IUPAC Name: N-(2-aminoethyl)-2-[4-[[5,6-bis(ethenyl)-2-pyridinyl]methoxy]phenyl]-3-(4-chlorophenyl)prop-2-enamide
• SMILES: C=Cc1ccc(COc2ccc(C(=Cc3ccc(Cl)cc3)C(=O)NCCN)cc2)nc1C=C
• InChI: InChI=1S/C27H26ClN3O2/c1-3-20-7-12-23(31-26(20)4-2)18-33-24-13-8-21(9-14-24)25(27(32)30-16-15-29)17-19-5-10-22(28)11-6-19/h3-14,17H,1-2,15-16,18,29H2,(H,30,32)
• InChIKey: MRKQVBRYIMCVMP-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 77.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.98
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[4-[[5,6-bis(ethenyl)-2-pyridinyl]methoxy]phenyl]-3-(4-chlorophenyl)prop-2-enamide?

The IUPAC name of N-(2-aminoethyl)-2-[4-[[5,6-bis(ethenyl)-2-pyridinyl]methoxy]phenyl]-3-(4-chlorophenyl)prop-2-enamide (CID 123266598) is N-(2-aminoethyl)-2-[4-[[5,6-bis(ethenyl)-2-pyridinyl]methoxy]phenyl]-3-(4-chlorophenyl)prop-2-enamide.

What is the SMILES notation for N-(2-aminoethyl)-2-[4-[[5,6-bis(ethenyl)-2-pyridinyl]methoxy]phenyl]-3-(4-chlorophenyl)prop-2-enamide?

The canonical SMILES for N-(2-aminoethyl)-2-[4-[[5,6-bis(ethenyl)-2-pyridinyl]methoxy]phenyl]-3-(4-chlorophenyl)prop-2-enamide is C=Cc1ccc(COc2ccc(C(=Cc3ccc(Cl)cc3)C(=O)NCCN)cc2)nc1C=C.

What is the InChIKey of N-(2-aminoethyl)-2-[4-[[5,6-bis(ethenyl)-2-pyridinyl]methoxy]phenyl]-3-(4-chlorophenyl)prop-2-enamide?

The InChIKey is MRKQVBRYIMCVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O2/c1-3-20-7-12-23(31-26(20)4-2)18-33-24-13-8-21(9-14-24)25(27(32)30-16-15-29)17-19-5-10-22(28)11-6-19/h3-14,17H,1-2,15-16,18,29H2,(H,30,32).

What are the key properties of N-(2-aminoethyl)-2-[4-[[5,6-bis(ethenyl)-2-pyridinyl]methoxy]phenyl]-3-(4-chlorophenyl)prop-2-enamide?

N-(2-aminoethyl)-2-[4-[[5,6-bis(ethenyl)-2-pyridinyl]methoxy]phenyl]-3-(4-chlorophenyl)prop-2-enamide has a molecular weight of 459.98 g/mol, XLogP of 5.22, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-2-[4-[[5,6-bis(ethenyl)-2-pyridinyl]methoxy]phenyl]-3-(4-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 123266598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).