[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate

C24H30N4O4 — CID 46561441

IUPAC[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
SMILESCC(C)NC(=O)Nc1ccccc1C(=O)OCC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H30N4O4/c1-18(2)25-24(31)26-21-11-7-6-10-20(21)23(30)32-17-22(29)28-14-12-27(13-15-28)16-19-8-4-3-5-9-19/h3-11,18H,12-17H2,1-2H3,(H2,25,26,31)
InChIKeyOQPGIRYRCMTHLT-UHFFFAOYSA-N
MW438.53 g/mol
LogP2.72
Rot. Bonds7

About [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate

[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate (PubChem CID 46561441) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate.

Molecular Properties

Compound Name[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
PubChem CID46561441
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
SMILESCC(C)NC(=O)Nc1ccccc1C(=O)OCC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H30N4O4/c1-18(2)25-24(31)26-21-11-7-6-10-20(21)23(30)32-17-22(29)28-14-12-27(13-15-28)16-19-8-4-3-5-9-19/h3-11,18H,12-17H2,1-2H3,(H2,25,26,31)
InChIKeyOQPGIRYRCMTHLT-UHFFFAOYSA-N
XLogP2.72
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate?
The IUPAC name of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate (CID 46561441) is [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate.
What is the SMILES notation for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate?
The canonical SMILES for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate is CC(C)NC(=O)Nc1ccccc1C(=O)OCC(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate?
The InChIKey is OQPGIRYRCMTHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-18(2)25-24(31)26-21-11-7-6-10-20(21)23(30)32-17-22(29)28-14-12-27(13-15-28)16-19-8-4-3-5-9-19/h3-11,18H,12-17H2,1-2H3,(H2,25,26,31).
What are the key properties of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate?
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate has a molecular weight of 438.53 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate is sourced from PubChem (CID 46561441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).