[2-(4-ethylpiperazin-1-yl)-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate

C21H23N5O3 — CID 23943754

IUPAC[2-(4-ethylpiperazin-1-yl)-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
SMILESCCN1CCN(C(=O)COC(=O)c2ccc3nc(-c4cccnc4)[nH]c3c2)CC1
InChIInChI=1S/C21H23N5O3/c1-2-25-8-10-26(11-9-25)19(27)14-29-21(28)15-5-6-17-18(12-15)24-20(23-17)16-4-3-7-22-13-16/h3-7,12-13H,2,8-11,14H2,1H3,(H,23,24)
InChIKeyOPNKWSBDSNBUJP-UHFFFAOYSA-N
MW393.45 g/mol
LogP1.95
Rot. Bonds5

About [2-(4-ethylpiperazin-1-yl)-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate

[2-(4-ethylpiperazin-1-yl)-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate (PubChem CID 23943754) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is [2-(4-ethylpiperazin-1-yl)-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-ethylpiperazin-1-yl)-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
PubChem CID23943754
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name[2-(4-ethylpiperazin-1-yl)-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
SMILESCCN1CCN(C(=O)COC(=O)c2ccc3nc(-c4cccnc4)[nH]c3c2)CC1
InChIInChI=1S/C21H23N5O3/c1-2-25-8-10-26(11-9-25)19(27)14-29-21(28)15-5-6-17-18(12-15)24-20(23-17)16-4-3-7-22-13-16/h3-7,12-13H,2,8-11,14H2,1H3,(H,23,24)
InChIKeyOPNKWSBDSNBUJP-UHFFFAOYSA-N
XLogP1.95
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylpiperazin-1-yl)-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate?
The IUPAC name of [2-(4-ethylpiperazin-1-yl)-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate (CID 23943754) is [2-(4-ethylpiperazin-1-yl)-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for [2-(4-ethylpiperazin-1-yl)-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate?
The canonical SMILES for [2-(4-ethylpiperazin-1-yl)-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate is CCN1CCN(C(=O)COC(=O)c2ccc3nc(-c4cccnc4)[nH]c3c2)CC1.
What is the InChIKey of [2-(4-ethylpiperazin-1-yl)-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate?
The InChIKey is OPNKWSBDSNBUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-2-25-8-10-26(11-9-25)19(27)14-29-21(28)15-5-6-17-18(12-15)24-20(23-17)16-4-3-7-22-13-16/h3-7,12-13H,2,8-11,14H2,1H3,(H,23,24).
What are the key properties of [2-(4-ethylpiperazin-1-yl)-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate?
[2-(4-ethylpiperazin-1-yl)-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate has a molecular weight of 393.45 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylpiperazin-1-yl)-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 23943754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).