1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]piperazine-2-carbonitrile

C13H21N5O2 — CID 79085240

IUPAC1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]piperazine-2-carbonitrile
SMILESCC(=O)N1CCN(C(=O)CN2CCNCC2C#N)CC1
InChIInChI=1S/C13H21N5O2/c1-11(19)16-4-6-17(7-5-16)13(20)10-18-3-2-15-9-12(18)8-14/h12,15H,2-7,9-10H2,1H3
InChIKeyAWSJJFZDGZXVBT-UHFFFAOYSA-N
MW279.34 g/mol
LogP-1.53
Rot. Bonds2

About 1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]piperazine-2-carbonitrile

1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]piperazine-2-carbonitrile (PubChem CID 79085240) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]piperazine-2-carbonitrile.

Molecular Properties

Compound Name1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]piperazine-2-carbonitrile
PubChem CID79085240
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]piperazine-2-carbonitrile
SMILESCC(=O)N1CCN(C(=O)CN2CCNCC2C#N)CC1
InChIInChI=1S/C13H21N5O2/c1-11(19)16-4-6-17(7-5-16)13(20)10-18-3-2-15-9-12(18)8-14/h12,15H,2-7,9-10H2,1H3
InChIKeyAWSJJFZDGZXVBT-UHFFFAOYSA-N
XLogP-1.53
TPSA79.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 5-1.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]piperazine-2-carbonitrile?
The IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]piperazine-2-carbonitrile (CID 79085240) is 1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]piperazine-2-carbonitrile.
What is the SMILES notation for 1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]piperazine-2-carbonitrile?
The canonical SMILES for 1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]piperazine-2-carbonitrile is CC(=O)N1CCN(C(=O)CN2CCNCC2C#N)CC1.
What is the InChIKey of 1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]piperazine-2-carbonitrile?
The InChIKey is AWSJJFZDGZXVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-11(19)16-4-6-17(7-5-16)13(20)10-18-3-2-15-9-12(18)8-14/h12,15H,2-7,9-10H2,1H3.
What are the key properties of 1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]piperazine-2-carbonitrile?
1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]piperazine-2-carbonitrile has a molecular weight of 279.34 g/mol, XLogP of -1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]piperazine-2-carbonitrile is sourced from PubChem (CID 79085240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).