methyl 3-acetamido-4-(4-benzoylpiperazin-1-yl)benzoate

C21H23N3O4 — CID 6463663

IUPACmethyl 3-acetamido-4-(4-benzoylpiperazin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(C)=O)c1
InChIInChI=1S/C21H23N3O4/c1-15(25)22-18-14-17(21(27)28-2)8-9-19(18)23-10-12-24(13-11-23)20(26)16-6-4-3-5-7-16/h3-9,14H,10-13H2,1-2H3,(H,22,25)
InChIKeyKXIVRAVCPKDHJW-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.39
Rot. Bonds4

About methyl 3-acetamido-4-(4-benzoylpiperazin-1-yl)benzoate

methyl 3-acetamido-4-(4-benzoylpiperazin-1-yl)benzoate (PubChem CID 6463663) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is methyl 3-acetamido-4-(4-benzoylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-acetamido-4-(4-benzoylpiperazin-1-yl)benzoate
PubChem CID6463663
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Namemethyl 3-acetamido-4-(4-benzoylpiperazin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(C)=O)c1
InChIInChI=1S/C21H23N3O4/c1-15(25)22-18-14-17(21(27)28-2)8-9-19(18)23-10-12-24(13-11-23)20(26)16-6-4-3-5-7-16/h3-9,14H,10-13H2,1-2H3,(H,22,25)
InChIKeyKXIVRAVCPKDHJW-UHFFFAOYSA-N
XLogP2.39
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetamido-4-(4-benzoylpiperazin-1-yl)benzoate?
The IUPAC name of methyl 3-acetamido-4-(4-benzoylpiperazin-1-yl)benzoate (CID 6463663) is methyl 3-acetamido-4-(4-benzoylpiperazin-1-yl)benzoate.
What is the SMILES notation for methyl 3-acetamido-4-(4-benzoylpiperazin-1-yl)benzoate?
The canonical SMILES for methyl 3-acetamido-4-(4-benzoylpiperazin-1-yl)benzoate is COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(C)=O)c1.
What is the InChIKey of methyl 3-acetamido-4-(4-benzoylpiperazin-1-yl)benzoate?
The InChIKey is KXIVRAVCPKDHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-15(25)22-18-14-17(21(27)28-2)8-9-19(18)23-10-12-24(13-11-23)20(26)16-6-4-3-5-7-16/h3-9,14H,10-13H2,1-2H3,(H,22,25).
What are the key properties of methyl 3-acetamido-4-(4-benzoylpiperazin-1-yl)benzoate?
methyl 3-acetamido-4-(4-benzoylpiperazin-1-yl)benzoate has a molecular weight of 381.43 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetamido-4-(4-benzoylpiperazin-1-yl)benzoate is sourced from PubChem (CID 6463663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).