[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-benzamido-3-methylbutanoate

C24H29N3O4 — CID 4877263

IUPAC[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-benzamido-3-methylbutanoate
SMILESCC(C)C(NC(=O)c1ccccc1)C(=O)OCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H29N3O4/c1-18(2)22(25-23(29)19-9-5-3-6-10-19)24(30)31-17-21(28)27-15-13-26(14-16-27)20-11-7-4-8-12-20/h3-12,18,22H,13-17H2,1-2H3,(H,25,29)
InChIKeyNGOYELWWXCZXRE-UHFFFAOYSA-N
MW423.51 g/mol
LogP2.33
Rot. Bonds7

About [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-benzamido-3-methylbutanoate

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-benzamido-3-methylbutanoate (PubChem CID 4877263) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-benzamido-3-methylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-benzamido-3-methylbutanoate
PubChem CID4877263
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-benzamido-3-methylbutanoate
SMILESCC(C)C(NC(=O)c1ccccc1)C(=O)OCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H29N3O4/c1-18(2)22(25-23(29)19-9-5-3-6-10-19)24(30)31-17-21(28)27-15-13-26(14-16-27)20-11-7-4-8-12-20/h3-12,18,22H,13-17H2,1-2H3,(H,25,29)
InChIKeyNGOYELWWXCZXRE-UHFFFAOYSA-N
XLogP2.33
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-benzamido-3-methylbutanoate?
The IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-benzamido-3-methylbutanoate (CID 4877263) is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-benzamido-3-methylbutanoate.
What is the SMILES notation for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-benzamido-3-methylbutanoate?
The canonical SMILES for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-benzamido-3-methylbutanoate is CC(C)C(NC(=O)c1ccccc1)C(=O)OCC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-benzamido-3-methylbutanoate?
The InChIKey is NGOYELWWXCZXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-18(2)22(25-23(29)19-9-5-3-6-10-19)24(30)31-17-21(28)27-15-13-26(14-16-27)20-11-7-4-8-12-20/h3-12,18,22H,13-17H2,1-2H3,(H,25,29).
What are the key properties of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-benzamido-3-methylbutanoate?
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-benzamido-3-methylbutanoate has a molecular weight of 423.51 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-benzamido-3-methylbutanoate is sourced from PubChem (CID 4877263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).