ethyl 3-[3-[5-(furan-3-yl)benzimidazol-1-yl]phenyl]-3-piperazin-1-ylpropanoate

C26H28N4O3 — CID 22330195

IUPACethyl 3-[3-[5-(furan-3-yl)benzimidazol-1-yl]phenyl]-3-piperazin-1-ylpropanoate
SMILESCCOC(=O)CC(c1cccc(-n2cnc3cc(-c4ccoc4)ccc32)c1)N1CCNCC1
InChIInChI=1S/C26H28N4O3/c1-2-33-26(31)16-25(29-11-9-27-10-12-29)20-4-3-5-22(14-20)30-18-28-23-15-19(6-7-24(23)30)21-8-13-32-17-21/h3-8,13-15,17-18,25,27H,2,9-12,16H2,1H3
InChIKeyDXMWWVHDPQKSAG-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.18
Rot. Bonds7

About ethyl 3-[3-[5-(furan-3-yl)benzimidazol-1-yl]phenyl]-3-piperazin-1-ylpropanoate

ethyl 3-[3-[5-(furan-3-yl)benzimidazol-1-yl]phenyl]-3-piperazin-1-ylpropanoate (PubChem CID 22330195) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is ethyl 3-[3-[5-(furan-3-yl)benzimidazol-1-yl]phenyl]-3-piperazin-1-ylpropanoate.

Molecular Properties

Compound Nameethyl 3-[3-[5-(furan-3-yl)benzimidazol-1-yl]phenyl]-3-piperazin-1-ylpropanoate
PubChem CID22330195
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Nameethyl 3-[3-[5-(furan-3-yl)benzimidazol-1-yl]phenyl]-3-piperazin-1-ylpropanoate
SMILESCCOC(=O)CC(c1cccc(-n2cnc3cc(-c4ccoc4)ccc32)c1)N1CCNCC1
InChIInChI=1S/C26H28N4O3/c1-2-33-26(31)16-25(29-11-9-27-10-12-29)20-4-3-5-22(14-20)30-18-28-23-15-19(6-7-24(23)30)21-8-13-32-17-21/h3-8,13-15,17-18,25,27H,2,9-12,16H2,1H3
InChIKeyDXMWWVHDPQKSAG-UHFFFAOYSA-N
XLogP4.18
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[5-(furan-3-yl)benzimidazol-1-yl]phenyl]-3-piperazin-1-ylpropanoate?
The IUPAC name of ethyl 3-[3-[5-(furan-3-yl)benzimidazol-1-yl]phenyl]-3-piperazin-1-ylpropanoate (CID 22330195) is ethyl 3-[3-[5-(furan-3-yl)benzimidazol-1-yl]phenyl]-3-piperazin-1-ylpropanoate.
What is the SMILES notation for ethyl 3-[3-[5-(furan-3-yl)benzimidazol-1-yl]phenyl]-3-piperazin-1-ylpropanoate?
The canonical SMILES for ethyl 3-[3-[5-(furan-3-yl)benzimidazol-1-yl]phenyl]-3-piperazin-1-ylpropanoate is CCOC(=O)CC(c1cccc(-n2cnc3cc(-c4ccoc4)ccc32)c1)N1CCNCC1.
What is the InChIKey of ethyl 3-[3-[5-(furan-3-yl)benzimidazol-1-yl]phenyl]-3-piperazin-1-ylpropanoate?
The InChIKey is DXMWWVHDPQKSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-2-33-26(31)16-25(29-11-9-27-10-12-29)20-4-3-5-22(14-20)30-18-28-23-15-19(6-7-24(23)30)21-8-13-32-17-21/h3-8,13-15,17-18,25,27H,2,9-12,16H2,1H3.
What are the key properties of ethyl 3-[3-[5-(furan-3-yl)benzimidazol-1-yl]phenyl]-3-piperazin-1-ylpropanoate?
ethyl 3-[3-[5-(furan-3-yl)benzimidazol-1-yl]phenyl]-3-piperazin-1-ylpropanoate has a molecular weight of 444.54 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[5-(furan-3-yl)benzimidazol-1-yl]phenyl]-3-piperazin-1-ylpropanoate is sourced from PubChem (CID 22330195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).