4-[(4-methoxyphenyl)methyl]-1-methyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one

C25H27N3O2 — CID 110250474

IUPAC4-[(4-methoxyphenyl)methyl]-1-methyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
SMILESCOc1ccc(CN2CCN(C)C(=O)C2Cc2cccc(-c3ccncc3)c2)cc1
InChIInChI=1S/C25H27N3O2/c1-27-14-15-28(18-19-6-8-23(30-2)9-7-19)24(25(27)29)17-20-4-3-5-22(16-20)21-10-12-26-13-11-21/h3-13,16,24H,14-15,17-18H2,1-2H3
InChIKeyLNACKVHKUNIDFX-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.64
Rot. Bonds6

About 4-[(4-methoxyphenyl)methyl]-1-methyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one

4-[(4-methoxyphenyl)methyl]-1-methyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one (PubChem CID 110250474) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methyl]-1-methyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methyl]-1-methyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
PubChem CID110250474
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name4-[(4-methoxyphenyl)methyl]-1-methyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
SMILESCOc1ccc(CN2CCN(C)C(=O)C2Cc2cccc(-c3ccncc3)c2)cc1
InChIInChI=1S/C25H27N3O2/c1-27-14-15-28(18-19-6-8-23(30-2)9-7-19)24(25(27)29)17-20-4-3-5-22(16-20)21-10-12-26-13-11-21/h3-13,16,24H,14-15,17-18H2,1-2H3
InChIKeyLNACKVHKUNIDFX-UHFFFAOYSA-N
XLogP3.64
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methyl]-1-methyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The IUPAC name of 4-[(4-methoxyphenyl)methyl]-1-methyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one (CID 110250474) is 4-[(4-methoxyphenyl)methyl]-1-methyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for 4-[(4-methoxyphenyl)methyl]-1-methyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The canonical SMILES for 4-[(4-methoxyphenyl)methyl]-1-methyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one is COc1ccc(CN2CCN(C)C(=O)C2Cc2cccc(-c3ccncc3)c2)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methyl]-1-methyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The InChIKey is LNACKVHKUNIDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-27-14-15-28(18-19-6-8-23(30-2)9-7-19)24(25(27)29)17-20-4-3-5-22(16-20)21-10-12-26-13-11-21/h3-13,16,24H,14-15,17-18H2,1-2H3.
What are the key properties of 4-[(4-methoxyphenyl)methyl]-1-methyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one?
4-[(4-methoxyphenyl)methyl]-1-methyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one has a molecular weight of 401.51 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methyl]-1-methyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 110250474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).