2-[2-[3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]ethoxy]benzamide

C29H31N3O5 — CID 25218493

IUPAC2-[2-[3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]ethoxy]benzamide
SMILESCC(Oc1ccccc1)C(=O)N1CCN(C(=O)c2cccc(CCOc3ccccc3C(N)=O)c2)CC1
InChIInChI=1S/C29H31N3O5/c1-21(37-24-10-3-2-4-11-24)28(34)31-15-17-32(18-16-31)29(35)23-9-7-8-22(20-23)14-19-36-26-13-6-5-12-25(26)27(30)33/h2-13,20-21H,14-19H2,1H3,(H2,30,33)
InChIKeyZEZFESFLOSRPCK-UHFFFAOYSA-N
MW501.58 g/mol
LogP3.16
Rot. Bonds9

About 2-[2-[3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]ethoxy]benzamide

2-[2-[3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]ethoxy]benzamide (PubChem CID 25218493) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is 2-[2-[3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]ethoxy]benzamide.

Molecular Properties

Compound Name2-[2-[3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]ethoxy]benzamide
PubChem CID25218493
Molecular FormulaC29H31N3O5
Molecular Weight501.58 g/mol
Exact Mass501.23
IUPAC Name2-[2-[3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]ethoxy]benzamide
SMILESCC(Oc1ccccc1)C(=O)N1CCN(C(=O)c2cccc(CCOc3ccccc3C(N)=O)c2)CC1
InChIInChI=1S/C29H31N3O5/c1-21(37-24-10-3-2-4-11-24)28(34)31-15-17-32(18-16-31)29(35)23-9-7-8-22(20-23)14-19-36-26-13-6-5-12-25(26)27(30)33/h2-13,20-21H,14-19H2,1H3,(H2,30,33)
InChIKeyZEZFESFLOSRPCK-UHFFFAOYSA-N
XLogP3.16
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]ethoxy]benzamide?
The IUPAC name of 2-[2-[3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]ethoxy]benzamide (CID 25218493) is 2-[2-[3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]ethoxy]benzamide.
What is the SMILES notation for 2-[2-[3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]ethoxy]benzamide?
The canonical SMILES for 2-[2-[3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]ethoxy]benzamide is CC(Oc1ccccc1)C(=O)N1CCN(C(=O)c2cccc(CCOc3ccccc3C(N)=O)c2)CC1.
What is the InChIKey of 2-[2-[3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]ethoxy]benzamide?
The InChIKey is ZEZFESFLOSRPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O5/c1-21(37-24-10-3-2-4-11-24)28(34)31-15-17-32(18-16-31)29(35)23-9-7-8-22(20-23)14-19-36-26-13-6-5-12-25(26)27(30)33/h2-13,20-21H,14-19H2,1H3,(H2,30,33).
What are the key properties of 2-[2-[3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]ethoxy]benzamide?
2-[2-[3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]ethoxy]benzamide has a molecular weight of 501.58 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]ethoxy]benzamide is sourced from PubChem (CID 25218493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).