3-methoxy-4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile

C22H25N3O3 — CID 51173931

IUPAC3-methoxy-4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile
SMILESCOc1cc(C#N)ccc1OCC(=O)N1CCN(Cc2cccc(C)c2)CC1
InChIInChI=1S/C22H25N3O3/c1-17-4-3-5-19(12-17)15-24-8-10-25(11-9-24)22(26)16-28-20-7-6-18(14-23)13-21(20)27-2/h3-7,12-13H,8-11,15-16H2,1-2H3
InChIKeyQXBUYONDTBESAE-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.60
Rot. Bonds6

About 3-methoxy-4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile

3-methoxy-4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile (PubChem CID 51173931) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-methoxy-4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile
PubChem CID51173931
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name3-methoxy-4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile
SMILESCOc1cc(C#N)ccc1OCC(=O)N1CCN(Cc2cccc(C)c2)CC1
InChIInChI=1S/C22H25N3O3/c1-17-4-3-5-19(12-17)15-24-8-10-25(11-9-24)22(26)16-28-20-7-6-18(14-23)13-21(20)27-2/h3-7,12-13H,8-11,15-16H2,1-2H3
InChIKeyQXBUYONDTBESAE-UHFFFAOYSA-N
XLogP2.60
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-4-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethoxy]benzonitrile
CID 78824416
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-(2-methoxy-4-methylphenoxy)acetate
CID 39907965
4-[[4-[2-(4-acetyl-2-methoxyphenoxy)acetyl]piperazin-1-yl]methyl]benzonitrile
CID 55338515
4-[[4-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile
CID 17463724
4-[2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 56802461
4-[4-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile
CID 46471092
4-(4-cyano-2-methoxyphenoxy)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]butanamide
CID 55745478
1-[4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 110399292
4-[[4-[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37278246
1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid
CID 52994591
2-(4-chlorophenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid
CID 17366047
2-(2-cyanophenoxy)-N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide
CID 9167071

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile?
The IUPAC name of 3-methoxy-4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile (CID 51173931) is 3-methoxy-4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 3-methoxy-4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile?
The canonical SMILES for 3-methoxy-4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile is COc1cc(C#N)ccc1OCC(=O)N1CCN(Cc2cccc(C)c2)CC1.
What is the InChIKey of 3-methoxy-4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile?
The InChIKey is QXBUYONDTBESAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-17-4-3-5-19(12-17)15-24-8-10-25(11-9-24)22(26)16-28-20-7-6-18(14-23)13-21(20)27-2/h3-7,12-13H,8-11,15-16H2,1-2H3.
What are the key properties of 3-methoxy-4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile?
3-methoxy-4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile has a molecular weight of 379.46 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 51173931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).