methyl 2-[1-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)-3-oxopiperazin-2-yl]acetate

C20H24N2O5 — CID 24791129

IUPACmethyl 2-[1-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCc1ccc2oc(C(=O)N3CCNC(=O)C3CC(=O)OC)c(C)c2c1
InChIInChI=1S/C20H24N2O5/c1-4-5-13-6-7-16-14(10-13)12(2)18(27-16)20(25)22-9-8-21-19(24)15(22)11-17(23)26-3/h6-7,10,15H,4-5,8-9,11H2,1-3H3,(H,21,24)
InChIKeyHDTWKCVCSRSVIO-UHFFFAOYSA-N
MW372.42 g/mol
LogP2.20
Rot. Bonds5

About methyl 2-[1-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)-3-oxopiperazin-2-yl]acetate

methyl 2-[1-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 24791129) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is methyl 2-[1-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)-3-oxopiperazin-2-yl]acetate
PubChem CID24791129
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Namemethyl 2-[1-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCc1ccc2oc(C(=O)N3CCNC(=O)C3CC(=O)OC)c(C)c2c1
InChIInChI=1S/C20H24N2O5/c1-4-5-13-6-7-16-14(10-13)12(2)18(27-16)20(25)22-9-8-21-19(24)15(22)11-17(23)26-3/h6-7,10,15H,4-5,8-9,11H2,1-3H3,(H,21,24)
InChIKeyHDTWKCVCSRSVIO-UHFFFAOYSA-N
XLogP2.20
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of methyl 2-[1-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)-3-oxopiperazin-2-yl]acetate (CID 24791129) is methyl 2-[1-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)-3-oxopiperazin-2-yl]acetate is CCCc1ccc2oc(C(=O)N3CCNC(=O)C3CC(=O)OC)c(C)c2c1.
What is the InChIKey of methyl 2-[1-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is HDTWKCVCSRSVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-4-5-13-6-7-16-14(10-13)12(2)18(27-16)20(25)22-9-8-21-19(24)15(22)11-17(23)26-3/h6-7,10,15H,4-5,8-9,11H2,1-3H3,(H,21,24).
What are the key properties of methyl 2-[1-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)-3-oxopiperazin-2-yl]acetate?
methyl 2-[1-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 372.42 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 24791129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).