2-[4-[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]piperazin-1-yl]pyridine-4-carbonitrile

C21H22N6O2 — CID 55540126

IUPAC2-[4-[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESCCn1c(=O)n(CC(=O)N2CCN(c3cc(C#N)ccn3)CC2)c2ccccc21
InChIInChI=1S/C21H22N6O2/c1-2-26-17-5-3-4-6-18(17)27(21(26)29)15-20(28)25-11-9-24(10-12-25)19-13-16(14-22)7-8-23-19/h3-8,13H,2,9-12,15H2,1H3
InChIKeyHHQDVDMLTOEFBE-UHFFFAOYSA-N
MW390.45 g/mol
LogP1.44
Rot. Bonds4

About 2-[4-[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]piperazin-1-yl]pyridine-4-carbonitrile

2-[4-[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]piperazin-1-yl]pyridine-4-carbonitrile (PubChem CID 55540126) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 2-[4-[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]piperazin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]piperazin-1-yl]pyridine-4-carbonitrile
PubChem CID55540126
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name2-[4-[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESCCn1c(=O)n(CC(=O)N2CCN(c3cc(C#N)ccn3)CC2)c2ccccc21
InChIInChI=1S/C21H22N6O2/c1-2-26-17-5-3-4-6-18(17)27(21(26)29)15-20(28)25-11-9-24(10-12-25)19-13-16(14-22)7-8-23-19/h3-8,13H,2,9-12,15H2,1H3
InChIKeyHHQDVDMLTOEFBE-UHFFFAOYSA-N
XLogP1.44
TPSA87.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]piperazin-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]piperazin-1-yl]pyridine-4-carbonitrile (CID 55540126) is 2-[4-[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]piperazin-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]piperazin-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]piperazin-1-yl]pyridine-4-carbonitrile is CCn1c(=O)n(CC(=O)N2CCN(c3cc(C#N)ccn3)CC2)c2ccccc21.
What is the InChIKey of 2-[4-[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]piperazin-1-yl]pyridine-4-carbonitrile?
The InChIKey is HHQDVDMLTOEFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-2-26-17-5-3-4-6-18(17)27(21(26)29)15-20(28)25-11-9-24(10-12-25)19-13-16(14-22)7-8-23-19/h3-8,13H,2,9-12,15H2,1H3.
What are the key properties of 2-[4-[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]piperazin-1-yl]pyridine-4-carbonitrile?
2-[4-[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]piperazin-1-yl]pyridine-4-carbonitrile has a molecular weight of 390.45 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]piperazin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 55540126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).