methyl 2-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]benzoate

C19H21N3O5 — CID 647022

IUPACmethyl 2-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C19H21N3O5/c1-26-19(25)14-5-2-3-6-15(14)20-17(23)13-21-8-10-22(11-9-21)18(24)16-7-4-12-27-16/h2-7,12H,8-11,13H2,1H3,(H,20,23)
InChIKeyTVVDBTNDTBPYCS-UHFFFAOYSA-N
MW371.39 g/mol
LogP1.46
Rot. Bonds5

About methyl 2-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]benzoate

methyl 2-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]benzoate (PubChem CID 647022) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is methyl 2-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]benzoate
PubChem CID647022
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Namemethyl 2-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C19H21N3O5/c1-26-19(25)14-5-2-3-6-15(14)20-17(23)13-21-8-10-22(11-9-21)18(24)16-7-4-12-27-16/h2-7,12H,8-11,13H2,1H3,(H,20,23)
InChIKeyTVVDBTNDTBPYCS-UHFFFAOYSA-N
XLogP1.46
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]benzoate (CID 647022) is methyl 2-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CN1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of methyl 2-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]benzoate?
The InChIKey is TVVDBTNDTBPYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-26-19(25)14-5-2-3-6-15(14)20-17(23)13-21-8-10-22(11-9-21)18(24)16-7-4-12-27-16/h2-7,12H,8-11,13H2,1H3,(H,20,23).
What are the key properties of methyl 2-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]benzoate?
methyl 2-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]benzoate has a molecular weight of 371.39 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 647022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).