ethyl 4-[[5-(2-methylpropanoylamino)-1-propylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate

C22H33N5O3 — CID 24761609

IUPACethyl 4-[[5-(2-methylpropanoylamino)-1-propylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate
SMILESCCCn1c(CN2CCN(C(=O)OCC)CC2)nc2cc(NC(=O)C(C)C)ccc21
InChIInChI=1S/C22H33N5O3/c1-5-9-27-19-8-7-17(23-21(28)16(3)4)14-18(19)24-20(27)15-25-10-12-26(13-11-25)22(29)30-6-2/h7-8,14,16H,5-6,9-13,15H2,1-4H3,(H,23,28)
InChIKeyUHFSEKFUHSDNOM-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.31
Rot. Bonds7

About ethyl 4-[[5-(2-methylpropanoylamino)-1-propylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate

ethyl 4-[[5-(2-methylpropanoylamino)-1-propylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate (PubChem CID 24761609) has the molecular formula C22H33N5O3 and a molecular weight of 415.54 g/mol. Its IUPAC name is ethyl 4-[[5-(2-methylpropanoylamino)-1-propylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-(2-methylpropanoylamino)-1-propylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate
PubChem CID24761609
Molecular FormulaC22H33N5O3
Molecular Weight415.54 g/mol
Exact Mass415.26
IUPAC Nameethyl 4-[[5-(2-methylpropanoylamino)-1-propylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate
SMILESCCCn1c(CN2CCN(C(=O)OCC)CC2)nc2cc(NC(=O)C(C)C)ccc21
InChIInChI=1S/C22H33N5O3/c1-5-9-27-19-8-7-17(23-21(28)16(3)4)14-18(19)24-20(27)15-25-10-12-26(13-11-25)22(29)30-6-2/h7-8,14,16H,5-6,9-13,15H2,1-4H3,(H,23,28)
InChIKeyUHFSEKFUHSDNOM-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-[[5-(2-methylpropanoylamino)-1-propylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[5-(2-methylpropanoylamino)-1-propylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate (CID 24761609) is ethyl 4-[[5-(2-methylpropanoylamino)-1-propylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[5-(2-methylpropanoylamino)-1-propylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[5-(2-methylpropanoylamino)-1-propylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate is CCCn1c(CN2CCN(C(=O)OCC)CC2)nc2cc(NC(=O)C(C)C)ccc21.
What is the InChIKey of ethyl 4-[[5-(2-methylpropanoylamino)-1-propylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate?
The InChIKey is UHFSEKFUHSDNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O3/c1-5-9-27-19-8-7-17(23-21(28)16(3)4)14-18(19)24-20(27)15-25-10-12-26(13-11-25)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-[[5-(2-methylpropanoylamino)-1-propylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate?
ethyl 4-[[5-(2-methylpropanoylamino)-1-propylbenzimidazol-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-[[5-(2-methylpropanoylamino)-1-propylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 24761609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).