ethyl 4-[[1-ethyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate

C22H33N5O3 — CID 24761632

IUPACethyl 4-[[1-ethyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2nc3cc(NC(=O)CC(C)C)ccc3n2CC)CC1
InChIInChI=1S/C22H33N5O3/c1-5-27-19-8-7-17(23-21(28)13-16(3)4)14-18(19)24-20(27)15-25-9-11-26(12-10-25)22(29)30-6-2/h7-8,14,16H,5-6,9-13,15H2,1-4H3,(H,23,28)
InChIKeyAVTWXTHLQWDFNS-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.31
Rot. Bonds7

About ethyl 4-[[1-ethyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate

ethyl 4-[[1-ethyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate (PubChem CID 24761632) has the molecular formula C22H33N5O3 and a molecular weight of 415.54 g/mol. Its IUPAC name is ethyl 4-[[1-ethyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-ethyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate
PubChem CID24761632
Molecular FormulaC22H33N5O3
Molecular Weight415.54 g/mol
Exact Mass415.26
IUPAC Nameethyl 4-[[1-ethyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2nc3cc(NC(=O)CC(C)C)ccc3n2CC)CC1
InChIInChI=1S/C22H33N5O3/c1-5-27-19-8-7-17(23-21(28)13-16(3)4)14-18(19)24-20(27)15-25-9-11-26(12-10-25)22(29)30-6-2/h7-8,14,16H,5-6,9-13,15H2,1-4H3,(H,23,28)
InChIKeyAVTWXTHLQWDFNS-UHFFFAOYSA-N
XLogP3.31
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-ethyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[1-ethyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate (CID 24761632) is ethyl 4-[[1-ethyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[1-ethyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[1-ethyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2nc3cc(NC(=O)CC(C)C)ccc3n2CC)CC1.
What is the InChIKey of ethyl 4-[[1-ethyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate?
The InChIKey is AVTWXTHLQWDFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O3/c1-5-27-19-8-7-17(23-21(28)13-16(3)4)14-18(19)24-20(27)15-25-9-11-26(12-10-25)22(29)30-6-2/h7-8,14,16H,5-6,9-13,15H2,1-4H3,(H,23,28).
What are the key properties of ethyl 4-[[1-ethyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate?
ethyl 4-[[1-ethyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate has a molecular weight of 415.54 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-ethyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 24761632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).