4-[2-(4-methylphenoxy)propanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one

C26H27N3O3 — CID 110250413

IUPAC4-[2-(4-methylphenoxy)propanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one
SMILESCc1ccc(OC(C)C(=O)N2CCNC(=O)C2Cc2ccccc2-c2cccnc2)cc1
InChIInChI=1S/C26H27N3O3/c1-18-9-11-22(12-10-18)32-19(2)26(31)29-15-14-28-25(30)24(29)16-20-6-3-4-8-23(20)21-7-5-13-27-17-21/h3-13,17,19,24H,14-16H2,1-2H3,(H,28,30)
InChIKeyIKDFKDCKIWJIBH-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.39
Rot. Bonds6

About 4-[2-(4-methylphenoxy)propanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one

4-[2-(4-methylphenoxy)propanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one (PubChem CID 110250413) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is 4-[2-(4-methylphenoxy)propanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[2-(4-methylphenoxy)propanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one
PubChem CID110250413
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name4-[2-(4-methylphenoxy)propanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one
SMILESCc1ccc(OC(C)C(=O)N2CCNC(=O)C2Cc2ccccc2-c2cccnc2)cc1
InChIInChI=1S/C26H27N3O3/c1-18-9-11-22(12-10-18)32-19(2)26(31)29-15-14-28-25(30)24(29)16-20-6-3-4-8-23(20)21-7-5-13-27-17-21/h3-13,17,19,24H,14-16H2,1-2H3,(H,28,30)
InChIKeyIKDFKDCKIWJIBH-UHFFFAOYSA-N
XLogP3.39
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylphenoxy)propanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The IUPAC name of 4-[2-(4-methylphenoxy)propanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one (CID 110250413) is 4-[2-(4-methylphenoxy)propanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for 4-[2-(4-methylphenoxy)propanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The canonical SMILES for 4-[2-(4-methylphenoxy)propanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one is Cc1ccc(OC(C)C(=O)N2CCNC(=O)C2Cc2ccccc2-c2cccnc2)cc1.
What is the InChIKey of 4-[2-(4-methylphenoxy)propanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The InChIKey is IKDFKDCKIWJIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-18-9-11-22(12-10-18)32-19(2)26(31)29-15-14-28-25(30)24(29)16-20-6-3-4-8-23(20)21-7-5-13-27-17-21/h3-13,17,19,24H,14-16H2,1-2H3,(H,28,30).
What are the key properties of 4-[2-(4-methylphenoxy)propanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one?
4-[2-(4-methylphenoxy)propanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one has a molecular weight of 429.52 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylphenoxy)propanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 110250413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).