4-acetyl-2-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzonitrile

C17H23N3O2 — CID 133443314

IUPAC4-acetyl-2-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(N2CCN(CC(C)O)C(C)C2)c1
InChIInChI=1S/C17H23N3O2/c1-12-10-20(7-6-19(12)11-13(2)21)17-8-15(14(3)22)4-5-16(17)9-18/h4-5,8,12-13,21H,6-7,10-11H2,1-3H3
InChIKeySGCAPFPHWUJPAP-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.65
Rot. Bonds4

About 4-acetyl-2-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzonitrile

4-acetyl-2-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzonitrile (PubChem CID 133443314) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-acetyl-2-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzonitrile
PubChem CID133443314
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name4-acetyl-2-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(N2CCN(CC(C)O)C(C)C2)c1
InChIInChI=1S/C17H23N3O2/c1-12-10-20(7-6-19(12)11-13(2)21)17-8-15(14(3)22)4-5-16(17)9-18/h4-5,8,12-13,21H,6-7,10-11H2,1-3H3
InChIKeySGCAPFPHWUJPAP-UHFFFAOYSA-N
XLogP1.65
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzonitrile?
The IUPAC name of 4-acetyl-2-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzonitrile (CID 133443314) is 4-acetyl-2-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzonitrile?
The canonical SMILES for 4-acetyl-2-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzonitrile is CC(=O)c1ccc(C#N)c(N2CCN(CC(C)O)C(C)C2)c1.
What is the InChIKey of 4-acetyl-2-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzonitrile?
The InChIKey is SGCAPFPHWUJPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-12-10-20(7-6-19(12)11-13(2)21)17-8-15(14(3)22)4-5-16(17)9-18/h4-5,8,12-13,21H,6-7,10-11H2,1-3H3.
What are the key properties of 4-acetyl-2-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzonitrile?
4-acetyl-2-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzonitrile has a molecular weight of 301.39 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzonitrile is sourced from PubChem (CID 133443314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).