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

IUPAC2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[4-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]pentyl]prop-2-enamide
SMILESCC(C)CCC(NC(=O)C(C#N)=Cc1nc(Cl)ccc1Cl)c1ccc(OCCN2CCCCC2)cc1
InChIInChI=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)
InChIKeyNRZROVSLGDJAJK-UHFFFAOYSA-N
MW529.51 g/mol
LogP6.45
Rot. Bonds11

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 Name2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[4-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]pentyl]prop-2-enamide
PubChem CID167312568
Molecular FormulaC28H34Cl2N4O2
Molecular Weight529.51 g/mol
Exact Mass528.21
IUPAC Name2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[4-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]pentyl]prop-2-enamide
SMILESCC(C)CCC(NC(=O)C(C#N)=Cc1nc(Cl)ccc1Cl)c1ccc(OCCN2CCCCC2)cc1
InChIInChI=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)
InChIKeyNRZROVSLGDJAJK-UHFFFAOYSA-N
XLogP6.45
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.51
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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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).