4-[2-(2-acetylbenzimidazol-1-yl)-2-oxoethyl]piperazine-1-carbaldehyde

C16H18N4O3 — CID 19256731

IUPAC4-[2-(2-acetylbenzimidazol-1-yl)-2-oxoethyl]piperazine-1-carbaldehyde
SMILESCC(=O)c1nc2ccccc2n1C(=O)CN1CCN(C=O)CC1
InChIInChI=1S/C16H18N4O3/c1-12(22)16-17-13-4-2-3-5-14(13)20(16)15(23)10-18-6-8-19(11-21)9-7-18/h2-5,11H,6-10H2,1H3
InChIKeyDIFPFLQXLZBEOE-UHFFFAOYSA-N
MW314.35 g/mol
LogP0.65
Rot. Bonds4

About 4-[2-(2-acetylbenzimidazol-1-yl)-2-oxoethyl]piperazine-1-carbaldehyde

4-[2-(2-acetylbenzimidazol-1-yl)-2-oxoethyl]piperazine-1-carbaldehyde (PubChem CID 19256731) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 4-[2-(2-acetylbenzimidazol-1-yl)-2-oxoethyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(2-acetylbenzimidazol-1-yl)-2-oxoethyl]piperazine-1-carbaldehyde
PubChem CID19256731
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name4-[2-(2-acetylbenzimidazol-1-yl)-2-oxoethyl]piperazine-1-carbaldehyde
SMILESCC(=O)c1nc2ccccc2n1C(=O)CN1CCN(C=O)CC1
InChIInChI=1S/C16H18N4O3/c1-12(22)16-17-13-4-2-3-5-14(13)20(16)15(23)10-18-6-8-19(11-21)9-7-18/h2-5,11H,6-10H2,1H3
InChIKeyDIFPFLQXLZBEOE-UHFFFAOYSA-N
XLogP0.65
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-acetylbenzimidazol-1-yl)-2-oxoethyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(2-acetylbenzimidazol-1-yl)-2-oxoethyl]piperazine-1-carbaldehyde (CID 19256731) is 4-[2-(2-acetylbenzimidazol-1-yl)-2-oxoethyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(2-acetylbenzimidazol-1-yl)-2-oxoethyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(2-acetylbenzimidazol-1-yl)-2-oxoethyl]piperazine-1-carbaldehyde is CC(=O)c1nc2ccccc2n1C(=O)CN1CCN(C=O)CC1.
What is the InChIKey of 4-[2-(2-acetylbenzimidazol-1-yl)-2-oxoethyl]piperazine-1-carbaldehyde?
The InChIKey is DIFPFLQXLZBEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-12(22)16-17-13-4-2-3-5-14(13)20(16)15(23)10-18-6-8-19(11-21)9-7-18/h2-5,11H,6-10H2,1H3.
What are the key properties of 4-[2-(2-acetylbenzimidazol-1-yl)-2-oxoethyl]piperazine-1-carbaldehyde?
4-[2-(2-acetylbenzimidazol-1-yl)-2-oxoethyl]piperazine-1-carbaldehyde has a molecular weight of 314.35 g/mol, XLogP of 0.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-acetylbenzimidazol-1-yl)-2-oxoethyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 19256731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).