ethyl 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1-benzofuran-2-carboxylate

C18H23N3O4 — CID 660540

IUPACethyl 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1NC(=O)CN1CCN(C)CC1
InChIInChI=1S/C18H23N3O4/c1-3-24-18(23)17-16(13-6-4-5-7-14(13)25-17)19-15(22)12-21-10-8-20(2)9-11-21/h4-7H,3,8-12H2,1-2H3,(H,19,22)
InChIKeySIOZQNMWDFVKAB-UHFFFAOYSA-N
MW345.40 g/mol
LogP1.80
Rot. Bonds5

About ethyl 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1-benzofuran-2-carboxylate

ethyl 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1-benzofuran-2-carboxylate (PubChem CID 660540) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is ethyl 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1-benzofuran-2-carboxylate
PubChem CID660540
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Nameethyl 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1NC(=O)CN1CCN(C)CC1
InChIInChI=1S/C18H23N3O4/c1-3-24-18(23)17-16(13-6-4-5-7-14(13)25-17)19-15(22)12-21-10-8-20(2)9-11-21/h4-7H,3,8-12H2,1-2H3,(H,19,22)
InChIKeySIOZQNMWDFVKAB-UHFFFAOYSA-N
XLogP1.80
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1-benzofuran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1-benzofuran-2-carboxylate (CID 660540) is ethyl 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1NC(=O)CN1CCN(C)CC1.
What is the InChIKey of ethyl 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1-benzofuran-2-carboxylate?
The InChIKey is SIOZQNMWDFVKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-3-24-18(23)17-16(13-6-4-5-7-14(13)25-17)19-15(22)12-21-10-8-20(2)9-11-21/h4-7H,3,8-12H2,1-2H3,(H,19,22).
What are the key properties of ethyl 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1-benzofuran-2-carboxylate?
ethyl 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1-benzofuran-2-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 660540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).