ethyl 2-[6-(3,3,5,5-tetradeuterio-4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]acetate

C16H22N4O2 — CID 170653105

IUPACethyl 2-[6-(3,3,5,5-tetradeuterio-4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]acetate
SMILES[2H]C1([2H])CN(c2ccc3nc(CC(=O)OCC)[nH]c3c2)CC([2H])([2H])N1C
InChIInChI=1S/C16H22N4O2/c1-3-22-16(21)11-15-17-13-5-4-12(10-14(13)18-15)20-8-6-19(2)7-9-20/h4-5,10H,3,6-9,11H2,1-2H3,(H,17,18)/i6D2,7D2
InChIKeyANQVKHGDALCPFZ-KXGHAPEVSA-N
MW306.40 g/mol
LogP1.42
Rot. Bonds4

About ethyl 2-[6-(3,3,5,5-tetradeuterio-4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]acetate

ethyl 2-[6-(3,3,5,5-tetradeuterio-4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]acetate (PubChem CID 170653105) has the molecular formula C16H22N4O2 and a molecular weight of 306.40 g/mol. Its IUPAC name is ethyl 2-[6-(3,3,5,5-tetradeuterio-4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(3,3,5,5-tetradeuterio-4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]acetate
PubChem CID170653105
Molecular FormulaC16H22N4O2
Molecular Weight306.40 g/mol
Exact Mass306.20
IUPAC Nameethyl 2-[6-(3,3,5,5-tetradeuterio-4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]acetate
SMILES[2H]C1([2H])CN(c2ccc3nc(CC(=O)OCC)[nH]c3c2)CC([2H])([2H])N1C
InChIInChI=1S/C16H22N4O2/c1-3-22-16(21)11-15-17-13-5-4-12(10-14(13)18-15)20-8-6-19(2)7-9-20/h4-5,10H,3,6-9,11H2,1-2H3,(H,17,18)/i6D2,7D2
InChIKeyANQVKHGDALCPFZ-KXGHAPEVSA-N
XLogP1.42
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(3,3,5,5-tetradeuterio-4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]acetate?
The IUPAC name of ethyl 2-[6-(3,3,5,5-tetradeuterio-4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]acetate (CID 170653105) is ethyl 2-[6-(3,3,5,5-tetradeuterio-4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[6-(3,3,5,5-tetradeuterio-4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[6-(3,3,5,5-tetradeuterio-4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]acetate is [2H]C1([2H])CN(c2ccc3nc(CC(=O)OCC)[nH]c3c2)CC([2H])([2H])N1C.
What is the InChIKey of ethyl 2-[6-(3,3,5,5-tetradeuterio-4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]acetate?
The InChIKey is ANQVKHGDALCPFZ-KXGHAPEVSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-3-22-16(21)11-15-17-13-5-4-12(10-14(13)18-15)20-8-6-19(2)7-9-20/h4-5,10H,3,6-9,11H2,1-2H3,(H,17,18)/i6D2,7D2.
What are the key properties of ethyl 2-[6-(3,3,5,5-tetradeuterio-4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]acetate?
ethyl 2-[6-(3,3,5,5-tetradeuterio-4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]acetate has a molecular weight of 306.40 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(3,3,5,5-tetradeuterio-4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]acetate is sourced from PubChem (CID 170653105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).