4-[3-oxo-3-(4-pentan-3-ylpiperazin-1-yl)propoxy]benzonitrile;hydrochloride

C19H28ClN3O2 — CID 18456475

IUPAC4-[3-oxo-3-(4-pentan-3-ylpiperazin-1-yl)propoxy]benzonitrile;hydrochloride
SMILESCCC(CC)N1CCN(C(=O)CCOc2ccc(C#N)cc2)CC1.Cl
InChIInChI=1S/C19H27N3O2.ClH/c1-3-17(4-2)21-10-12-22(13-11-21)19(23)9-14-24-18-7-5-16(15-20)6-8-18;/h5-8,17H,3-4,9-14H2,1-2H3;1H
InChIKeyFMRJWYQTKOMZNC-UHFFFAOYSA-N
MW365.91 g/mol
LogP3.08
Rot. Bonds7

About 4-[3-oxo-3-(4-pentan-3-ylpiperazin-1-yl)propoxy]benzonitrile;hydrochloride

4-[3-oxo-3-(4-pentan-3-ylpiperazin-1-yl)propoxy]benzonitrile;hydrochloride (PubChem CID 18456475) has the molecular formula C19H28ClN3O2 and a molecular weight of 365.91 g/mol. Its IUPAC name is 4-[3-oxo-3-(4-pentan-3-ylpiperazin-1-yl)propoxy]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[3-oxo-3-(4-pentan-3-ylpiperazin-1-yl)propoxy]benzonitrile;hydrochloride
PubChem CID18456475
Molecular FormulaC19H28ClN3O2
Molecular Weight365.91 g/mol
Exact Mass365.19
IUPAC Name4-[3-oxo-3-(4-pentan-3-ylpiperazin-1-yl)propoxy]benzonitrile;hydrochloride
SMILESCCC(CC)N1CCN(C(=O)CCOc2ccc(C#N)cc2)CC1.Cl
InChIInChI=1S/C19H27N3O2.ClH/c1-3-17(4-2)21-10-12-22(13-11-21)19(23)9-14-24-18-7-5-16(15-20)6-8-18;/h5-8,17H,3-4,9-14H2,1-2H3;1H
InChIKeyFMRJWYQTKOMZNC-UHFFFAOYSA-N
XLogP3.08
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.91
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[3-oxo-3-(4-pentan-3-ylpiperazin-1-yl)propoxy]benzonitrile;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ucl-2138
CID 2994072
4-(1-Propylpiperidin-4-yl)oxybenzonitrile
CID 9834709
4-{[1-(Propan-2-yl)piperidin-4-yl]oxy}benzonitrile
CID 9878125
4-[1-(2-Methylpropyl)piperidin-4-yl]oxybenzonitrile
CID 9899875
4-(1-Cyclopentylpiperidin-4-yl)oxybenzonitrile
CID 9921577
4-(1-Cyclohexylpiperidin-4-yl)oxybenzonitrile
CID 9943711
4-(1-Butan-2-ylpiperidin-4-yl)oxybenzonitrile
CID 9965041
4-(1-Ethylpiperidin-4-yl)oxybenzonitrile
CID 11368217
{4-[2-(Morpholin-4-yl)-2-oxoethoxy]benzylidene}propanedinitrile
CID 1075419
4-(1-Methylpiperidin-4-yloxy)benzonitrile
CID 11458595
Piperazine, 1-(2H-1-benzopyran-3-ylcarbonyl)-4-methyl-
CID 3068794
[2-(4-Acetylpiperazin-1-yl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 9140970

Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-3-(4-pentan-3-ylpiperazin-1-yl)propoxy]benzonitrile;hydrochloride?
The IUPAC name of 4-[3-oxo-3-(4-pentan-3-ylpiperazin-1-yl)propoxy]benzonitrile;hydrochloride (CID 18456475) is 4-[3-oxo-3-(4-pentan-3-ylpiperazin-1-yl)propoxy]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[3-oxo-3-(4-pentan-3-ylpiperazin-1-yl)propoxy]benzonitrile;hydrochloride?
The canonical SMILES for 4-[3-oxo-3-(4-pentan-3-ylpiperazin-1-yl)propoxy]benzonitrile;hydrochloride is CCC(CC)N1CCN(C(=O)CCOc2ccc(C#N)cc2)CC1.Cl.
What is the InChIKey of 4-[3-oxo-3-(4-pentan-3-ylpiperazin-1-yl)propoxy]benzonitrile;hydrochloride?
The InChIKey is FMRJWYQTKOMZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2.ClH/c1-3-17(4-2)21-10-12-22(13-11-21)19(23)9-14-24-18-7-5-16(15-20)6-8-18;/h5-8,17H,3-4,9-14H2,1-2H3;1H.
What are the key properties of 4-[3-oxo-3-(4-pentan-3-ylpiperazin-1-yl)propoxy]benzonitrile;hydrochloride?
4-[3-oxo-3-(4-pentan-3-ylpiperazin-1-yl)propoxy]benzonitrile;hydrochloride has a molecular weight of 365.91 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-3-(4-pentan-3-ylpiperazin-1-yl)propoxy]benzonitrile;hydrochloride is sourced from PubChem (CID 18456475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).