4-[[4-[2-(4-acetyl-2-methoxyphenoxy)acetyl]piperazin-1-yl]methyl]benzonitrile

C23H25N3O4 — CID 55338515

IUPAC4-[[4-[2-(4-acetyl-2-methoxyphenoxy)acetyl]piperazin-1-yl]methyl]benzonitrile
SMILESCOc1cc(C(C)=O)ccc1OCC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C23H25N3O4/c1-17(27)20-7-8-21(22(13-20)29-2)30-16-23(28)26-11-9-25(10-12-26)15-19-5-3-18(14-24)4-6-19/h3-8,13H,9-12,15-16H2,1-2H3
InChIKeyHUONXLOQIJVPHV-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.49
Rot. Bonds7

About 4-[[4-[2-(4-acetyl-2-methoxyphenoxy)acetyl]piperazin-1-yl]methyl]benzonitrile

4-[[4-[2-(4-acetyl-2-methoxyphenoxy)acetyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 55338515) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 4-[[4-[2-(4-acetyl-2-methoxyphenoxy)acetyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2-(4-acetyl-2-methoxyphenoxy)acetyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID55338515
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name4-[[4-[2-(4-acetyl-2-methoxyphenoxy)acetyl]piperazin-1-yl]methyl]benzonitrile
SMILESCOc1cc(C(C)=O)ccc1OCC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C23H25N3O4/c1-17(27)20-7-8-21(22(13-20)29-2)30-16-23(28)26-11-9-25(10-12-26)15-19-5-3-18(14-24)4-6-19/h3-8,13H,9-12,15-16H2,1-2H3
InChIKeyHUONXLOQIJVPHV-UHFFFAOYSA-N
XLogP2.49
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[2-(4-acetyl-2-methoxyphenoxy)acetyl]piperazin-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

4-[[4-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile
CID 17463724
4-[[4-[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37278246
4-[[4-[2-(4-acetylphenoxy)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31342765
4-[4-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile
CID 46471092
3-methoxy-4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 51173931
4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzoic acid
CID 22265114
3-methoxy-4-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethoxy]benzonitrile
CID 78824416
4-[[4-[2-(2-bromo-4-fluorophenoxy)acetyl]piperazin-1-yl]methyl]benzonitrile
CID 18111009
4-[[4-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperazin-1-yl]methyl]benzonitrile
CID 17490595
4-[2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 56802461
4-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile
CID 9109359
1-[4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 110399292

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(4-acetyl-2-methoxyphenoxy)acetyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[2-(4-acetyl-2-methoxyphenoxy)acetyl]piperazin-1-yl]methyl]benzonitrile (CID 55338515) is 4-[[4-[2-(4-acetyl-2-methoxyphenoxy)acetyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[2-(4-acetyl-2-methoxyphenoxy)acetyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[2-(4-acetyl-2-methoxyphenoxy)acetyl]piperazin-1-yl]methyl]benzonitrile is COc1cc(C(C)=O)ccc1OCC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[[4-[2-(4-acetyl-2-methoxyphenoxy)acetyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is HUONXLOQIJVPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-17(27)20-7-8-21(22(13-20)29-2)30-16-23(28)26-11-9-25(10-12-26)15-19-5-3-18(14-24)4-6-19/h3-8,13H,9-12,15-16H2,1-2H3.
What are the key properties of 4-[[4-[2-(4-acetyl-2-methoxyphenoxy)acetyl]piperazin-1-yl]methyl]benzonitrile?
4-[[4-[2-(4-acetyl-2-methoxyphenoxy)acetyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 407.47 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(4-acetyl-2-methoxyphenoxy)acetyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 55338515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).