2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[4-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]pentyl]prop-2-enamide

C28H34Cl2N4O2 — CID 167312568

About 2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[4-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]pentyl]prop-2-enamide

2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[4-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]pentyl]prop-2-enamide (PubChem CID 167312568) has the molecular formula C28H34Cl2N4O2 and a molecular weight of 529.51 g/mol. Its IUPAC name is 2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[4-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]pentyl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[4-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]pentyl]prop-2-enamide
• PubChem CID: 167312568
• Molecular Formula: C28H34Cl2N4O2
• Molecular Weight: 529.51 g/mol
• Exact Mass: 528.21
• IUPAC Name: 2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[4-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]pentyl]prop-2-enamide
• SMILES: CC(C)CCC(NC(=O)C(C#N)=Cc1nc(Cl)ccc1Cl)c1ccc(OCCN2CCCCC2)cc1
• InChI: InChI=1S/C28H34Cl2N4O2/c1-20(2)6-12-25(33-28(35)22(19-31)18-26-24(29)11-13-27(30)32-26)21-7-9-23(10-8-21)36-17-16-34-14-4-3-5-15-34/h7-11,13,18,20,25H,3-6,12,14-17H2,1-2H3,(H,33,35)
• InChIKey: NRZROVSLGDJAJK-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 78.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.51
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[4-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]pentyl]prop-2-enamide?

The IUPAC name of 2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[4-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]pentyl]prop-2-enamide (CID 167312568) is 2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[4-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]pentyl]prop-2-enamide.

What is the SMILES notation for 2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[4-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]pentyl]prop-2-enamide?

The canonical SMILES for 2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[4-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]pentyl]prop-2-enamide is CC(C)CCC(NC(=O)C(C#N)=Cc1nc(Cl)ccc1Cl)c1ccc(OCCN2CCCCC2)cc1.

What is the InChIKey of 2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[4-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]pentyl]prop-2-enamide?

The InChIKey is NRZROVSLGDJAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2N4O2/c1-20(2)6-12-25(33-28(35)22(19-31)18-26-24(29)11-13-27(30)32-26)21-7-9-23(10-8-21)36-17-16-34-14-4-3-5-15-34/h7-11,13,18,20,25H,3-6,12,14-17H2,1-2H3,(H,33,35).

What are the key properties of 2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[4-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]pentyl]prop-2-enamide?

2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[4-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]pentyl]prop-2-enamide has a molecular weight of 529.51 g/mol, XLogP of 6.45, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[4-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]pentyl]prop-2-enamide is sourced from PubChem (CID 167312568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).