ethyl 2-[1-ethyl-5-fluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]acetate

C18H25FN4O2 — CID 19101699

IUPACethyl 2-[1-ethyl-5-fluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]acetate
SMILESCCOC(=O)Cc1nc2cc(F)c(N3CCN(C)CC3)cc2n1CC
InChIInChI=1S/C18H25FN4O2/c1-4-23-16-11-15(22-8-6-21(3)7-9-22)13(19)10-14(16)20-17(23)12-18(24)25-5-2/h10-11H,4-9,12H2,1-3H3
InChIKeyYKQOMCNDMMEBDI-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.05
Rot. Bonds5

About ethyl 2-[1-ethyl-5-fluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]acetate

ethyl 2-[1-ethyl-5-fluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]acetate (PubChem CID 19101699) has the molecular formula C18H25FN4O2 and a molecular weight of 348.42 g/mol. Its IUPAC name is ethyl 2-[1-ethyl-5-fluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-ethyl-5-fluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]acetate
PubChem CID19101699
Molecular FormulaC18H25FN4O2
Molecular Weight348.42 g/mol
Exact Mass348.20
IUPAC Nameethyl 2-[1-ethyl-5-fluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]acetate
SMILESCCOC(=O)Cc1nc2cc(F)c(N3CCN(C)CC3)cc2n1CC
InChIInChI=1S/C18H25FN4O2/c1-4-23-16-11-15(22-8-6-21(3)7-9-22)13(19)10-14(16)20-17(23)12-18(24)25-5-2/h10-11H,4-9,12H2,1-3H3
InChIKeyYKQOMCNDMMEBDI-UHFFFAOYSA-N
XLogP2.05
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-ethyl-5-fluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]acetate?
The IUPAC name of ethyl 2-[1-ethyl-5-fluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]acetate (CID 19101699) is ethyl 2-[1-ethyl-5-fluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[1-ethyl-5-fluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[1-ethyl-5-fluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]acetate is CCOC(=O)Cc1nc2cc(F)c(N3CCN(C)CC3)cc2n1CC.
What is the InChIKey of ethyl 2-[1-ethyl-5-fluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]acetate?
The InChIKey is YKQOMCNDMMEBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4O2/c1-4-23-16-11-15(22-8-6-21(3)7-9-22)13(19)10-14(16)20-17(23)12-18(24)25-5-2/h10-11H,4-9,12H2,1-3H3.
What are the key properties of ethyl 2-[1-ethyl-5-fluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]acetate?
ethyl 2-[1-ethyl-5-fluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]acetate has a molecular weight of 348.42 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-ethyl-5-fluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]acetate is sourced from PubChem (CID 19101699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).