4-acetyl-2-[3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]benzonitrile

C18H25N3O2 — CID 133443326

IUPAC4-acetyl-2-[3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]benzonitrile
SMILESCCC1CN(c2cc(C(C)=O)ccc2C#N)CCN1CCOC
InChIInChI=1S/C18H25N3O2/c1-4-17-13-21(8-7-20(17)9-10-23-3)18-11-15(14(2)22)5-6-16(18)12-19/h5-6,11,17H,4,7-10,13H2,1-3H3
InChIKeyKDKINCBPCPKIRT-UHFFFAOYSA-N
MW315.42 g/mol
LogP2.31
Rot. Bonds6

About 4-acetyl-2-[3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]benzonitrile

4-acetyl-2-[3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]benzonitrile (PubChem CID 133443326) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 4-acetyl-2-[3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]benzonitrile
PubChem CID133443326
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name4-acetyl-2-[3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]benzonitrile
SMILESCCC1CN(c2cc(C(C)=O)ccc2C#N)CCN1CCOC
InChIInChI=1S/C18H25N3O2/c1-4-17-13-21(8-7-20(17)9-10-23-3)18-11-15(14(2)22)5-6-16(18)12-19/h5-6,11,17H,4,7-10,13H2,1-3H3
InChIKeyKDKINCBPCPKIRT-UHFFFAOYSA-N
XLogP2.31
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 4-acetyl-2-[3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]benzonitrile (CID 133443326) is 4-acetyl-2-[3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-acetyl-2-[3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]benzonitrile is CCC1CN(c2cc(C(C)=O)ccc2C#N)CCN1CCOC.
What is the InChIKey of 4-acetyl-2-[3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]benzonitrile?
The InChIKey is KDKINCBPCPKIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-4-17-13-21(8-7-20(17)9-10-23-3)18-11-15(14(2)22)5-6-16(18)12-19/h5-6,11,17H,4,7-10,13H2,1-3H3.
What are the key properties of 4-acetyl-2-[3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]benzonitrile?
4-acetyl-2-[3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]benzonitrile has a molecular weight of 315.42 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 133443326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).