ethyl 4-[[1-ethyl-5-(furan-2-carbonylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate

C22H27N5O4 — CID 24793416

IUPACethyl 4-[[1-ethyl-5-(furan-2-carbonylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2nc3cc(NC(=O)c4ccco4)ccc3n2CC)CC1
InChIInChI=1S/C22H27N5O4/c1-3-27-18-8-7-16(23-21(28)19-6-5-13-31-19)14-17(18)24-20(27)15-25-9-11-26(12-10-25)22(29)30-4-2/h5-8,13-14H,3-4,9-12,15H2,1-2H3,(H,23,28)
InChIKeyAJZZLHXEPKJYBE-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.18
Rot. Bonds6

About ethyl 4-[[1-ethyl-5-(furan-2-carbonylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate

ethyl 4-[[1-ethyl-5-(furan-2-carbonylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate (PubChem CID 24793416) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is ethyl 4-[[1-ethyl-5-(furan-2-carbonylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-ethyl-5-(furan-2-carbonylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate
PubChem CID24793416
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Nameethyl 4-[[1-ethyl-5-(furan-2-carbonylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2nc3cc(NC(=O)c4ccco4)ccc3n2CC)CC1
InChIInChI=1S/C22H27N5O4/c1-3-27-18-8-7-16(23-21(28)19-6-5-13-31-19)14-17(18)24-20(27)15-25-9-11-26(12-10-25)22(29)30-4-2/h5-8,13-14H,3-4,9-12,15H2,1-2H3,(H,23,28)
InChIKeyAJZZLHXEPKJYBE-UHFFFAOYSA-N
XLogP3.18
TPSA92.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-ethyl-5-(furan-2-carbonylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[1-ethyl-5-(furan-2-carbonylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate (CID 24793416) is ethyl 4-[[1-ethyl-5-(furan-2-carbonylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[1-ethyl-5-(furan-2-carbonylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[1-ethyl-5-(furan-2-carbonylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2nc3cc(NC(=O)c4ccco4)ccc3n2CC)CC1.
What is the InChIKey of ethyl 4-[[1-ethyl-5-(furan-2-carbonylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate?
The InChIKey is AJZZLHXEPKJYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-3-27-18-8-7-16(23-21(28)19-6-5-13-31-19)14-17(18)24-20(27)15-25-9-11-26(12-10-25)22(29)30-4-2/h5-8,13-14H,3-4,9-12,15H2,1-2H3,(H,23,28).
What are the key properties of ethyl 4-[[1-ethyl-5-(furan-2-carbonylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate?
ethyl 4-[[1-ethyl-5-(furan-2-carbonylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate has a molecular weight of 425.49 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-ethyl-5-(furan-2-carbonylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 24793416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).