2-[4-(4-cyanophenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetamide

C25H25N5O2 — CID 123131596

IUPAC2-[4-(4-cyanophenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetamide
SMILESN#Cc1ccc(-c2ccc(OCC(N)=O)cc2CN2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C25H25N5O2/c26-16-19-4-6-20(7-5-19)23-9-8-22(32-18-24(27)31)15-21(23)17-29-11-13-30(14-12-29)25-3-1-2-10-28-25/h1-10,15H,11-14,17-18H2,(H2,27,31)
InChIKeyRBXVVUMBLHIGGC-UHFFFAOYSA-N
MW427.51 g/mol
LogP2.81
Rot. Bonds7

About 2-[4-(4-cyanophenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetamide

2-[4-(4-cyanophenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetamide (PubChem CID 123131596) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-[4-(4-cyanophenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-(4-cyanophenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetamide
PubChem CID123131596
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name2-[4-(4-cyanophenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetamide
SMILESN#Cc1ccc(-c2ccc(OCC(N)=O)cc2CN2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C25H25N5O2/c26-16-19-4-6-20(7-5-19)23-9-8-22(32-18-24(27)31)15-21(23)17-29-11-13-30(14-12-29)25-3-1-2-10-28-25/h1-10,15H,11-14,17-18H2,(H2,27,31)
InChIKeyRBXVVUMBLHIGGC-UHFFFAOYSA-N
XLogP2.81
TPSA95.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyanophenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetamide?
The IUPAC name of 2-[4-(4-cyanophenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetamide (CID 123131596) is 2-[4-(4-cyanophenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-(4-cyanophenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetamide?
The canonical SMILES for 2-[4-(4-cyanophenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetamide is N#Cc1ccc(-c2ccc(OCC(N)=O)cc2CN2CCN(c3ccccn3)CC2)cc1.
What is the InChIKey of 2-[4-(4-cyanophenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetamide?
The InChIKey is RBXVVUMBLHIGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c26-16-19-4-6-20(7-5-19)23-9-8-22(32-18-24(27)31)15-21(23)17-29-11-13-30(14-12-29)25-3-1-2-10-28-25/h1-10,15H,11-14,17-18H2,(H2,27,31).
What are the key properties of 2-[4-(4-cyanophenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetamide?
2-[4-(4-cyanophenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetamide has a molecular weight of 427.51 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyanophenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetamide is sourced from PubChem (CID 123131596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).