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

C21H25N5O4 — CID 24791936

IUPACethyl 4-[[5-(furan-2-carbonylamino)-1-methylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2nc3cc(NC(=O)c4ccco4)ccc3n2C)CC1
InChIInChI=1S/C21H25N5O4/c1-3-29-21(28)26-10-8-25(9-11-26)14-19-23-16-13-15(6-7-17(16)24(19)2)22-20(27)18-5-4-12-30-18/h4-7,12-13H,3,8-11,14H2,1-2H3,(H,22,27)
InChIKeyVTQSYYPADHKGSD-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.69
Rot. Bonds5

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

ethyl 4-[[5-(furan-2-carbonylamino)-1-methylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate (PubChem CID 24791936) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is ethyl 4-[[5-(furan-2-carbonylamino)-1-methylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-(furan-2-carbonylamino)-1-methylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate
PubChem CID24791936
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Nameethyl 4-[[5-(furan-2-carbonylamino)-1-methylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2nc3cc(NC(=O)c4ccco4)ccc3n2C)CC1
InChIInChI=1S/C21H25N5O4/c1-3-29-21(28)26-10-8-25(9-11-26)14-19-23-16-13-15(6-7-17(16)24(19)2)22-20(27)18-5-4-12-30-18/h4-7,12-13H,3,8-11,14H2,1-2H3,(H,22,27)
InChIKeyVTQSYYPADHKGSD-UHFFFAOYSA-N
XLogP2.69
TPSA92.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(furan-2-carbonylamino)-1-methylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[5-(furan-2-carbonylamino)-1-methylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate (CID 24791936) is ethyl 4-[[5-(furan-2-carbonylamino)-1-methylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[5-(furan-2-carbonylamino)-1-methylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[5-(furan-2-carbonylamino)-1-methylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2nc3cc(NC(=O)c4ccco4)ccc3n2C)CC1.
What is the InChIKey of ethyl 4-[[5-(furan-2-carbonylamino)-1-methylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate?
The InChIKey is VTQSYYPADHKGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-3-29-21(28)26-10-8-25(9-11-26)14-19-23-16-13-15(6-7-17(16)24(19)2)22-20(27)18-5-4-12-30-18/h4-7,12-13H,3,8-11,14H2,1-2H3,(H,22,27).
What are the key properties of ethyl 4-[[5-(furan-2-carbonylamino)-1-methylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate?
ethyl 4-[[5-(furan-2-carbonylamino)-1-methylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate has a molecular weight of 411.46 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(furan-2-carbonylamino)-1-methylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 24791936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).