methyl 4-[[2-[4-[2-(4-ethoxyanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]benzoate

C24H30N4O5 — CID 3236850

IUPACmethyl 4-[[2-[4-[2-(4-ethoxyanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]benzoate
SMILESCCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(C(=O)OC)cc3)CC2)cc1
InChIInChI=1S/C24H30N4O5/c1-3-33-21-10-8-20(9-11-21)26-23(30)17-28-14-12-27(13-15-28)16-22(29)25-19-6-4-18(5-7-19)24(31)32-2/h4-11H,3,12-17H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyKAVJVQFMBYPSBT-UHFFFAOYSA-N
MW454.53 g/mol
LogP2.07
Rot. Bonds9

About methyl 4-[[2-[4-[2-(4-ethoxyanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]benzoate

methyl 4-[[2-[4-[2-(4-ethoxyanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]benzoate (PubChem CID 3236850) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is methyl 4-[[2-[4-[2-(4-ethoxyanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-[2-(4-ethoxyanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]benzoate
PubChem CID3236850
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC Namemethyl 4-[[2-[4-[2-(4-ethoxyanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]benzoate
SMILESCCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(C(=O)OC)cc3)CC2)cc1
InChIInChI=1S/C24H30N4O5/c1-3-33-21-10-8-20(9-11-21)26-23(30)17-28-14-12-27(13-15-28)16-22(29)25-19-6-4-18(5-7-19)24(31)32-2/h4-11H,3,12-17H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyKAVJVQFMBYPSBT-UHFFFAOYSA-N
XLogP2.07
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-[2-(4-ethoxyanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[4-[2-(4-ethoxyanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]benzoate (CID 3236850) is methyl 4-[[2-[4-[2-(4-ethoxyanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[4-[2-(4-ethoxyanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[4-[2-(4-ethoxyanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]benzoate is CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(C(=O)OC)cc3)CC2)cc1.
What is the InChIKey of methyl 4-[[2-[4-[2-(4-ethoxyanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]benzoate?
The InChIKey is KAVJVQFMBYPSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5/c1-3-33-21-10-8-20(9-11-21)26-23(30)17-28-14-12-27(13-15-28)16-22(29)25-19-6-4-18(5-7-19)24(31)32-2/h4-11H,3,12-17H2,1-2H3,(H,25,29)(H,26,30).
What are the key properties of methyl 4-[[2-[4-[2-(4-ethoxyanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]benzoate?
methyl 4-[[2-[4-[2-(4-ethoxyanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]benzoate has a molecular weight of 454.53 g/mol, XLogP of 2.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-[2-(4-ethoxyanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 3236850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).