4-[4-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]butyl]benzonitrile

C23H27ClN2O — CID 121429939

IUPAC4-[4-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]butyl]benzonitrile
SMILESCC1(Oc2ccc(Cl)cc2)CCN(CCCCc2ccc(C#N)cc2)CC1
InChIInChI=1S/C23H27ClN2O/c1-23(27-22-11-9-21(24)10-12-22)13-16-26(17-14-23)15-3-2-4-19-5-7-20(18-25)8-6-19/h5-12H,2-4,13-17H2,1H3
InChIKeyJMVMHENMYUOWEO-UHFFFAOYSA-N
MW382.94 g/mol
LogP5.47
Rot. Bonds7

About 4-[4-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]butyl]benzonitrile

4-[4-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]butyl]benzonitrile (PubChem CID 121429939) has the molecular formula C23H27ClN2O and a molecular weight of 382.94 g/mol. Its IUPAC name is 4-[4-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]butyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]butyl]benzonitrile
PubChem CID121429939
Molecular FormulaC23H27ClN2O
Molecular Weight382.94 g/mol
Exact Mass382.18
IUPAC Name4-[4-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]butyl]benzonitrile
SMILESCC1(Oc2ccc(Cl)cc2)CCN(CCCCc2ccc(C#N)cc2)CC1
InChIInChI=1S/C23H27ClN2O/c1-23(27-22-11-9-21(24)10-12-22)13-16-26(17-14-23)15-3-2-4-19-5-7-20(18-25)8-6-19/h5-12H,2-4,13-17H2,1H3
InChIKeyJMVMHENMYUOWEO-UHFFFAOYSA-N
XLogP5.47
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.94
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[4-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]butyl]benzonitrile 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

4-(4-chlorophenoxy)-4-methyl-1-(4-phenoxybutyl)piperidine
CID 121418465
4-(4-chlorophenoxy)-1-(3-phenylpropyl)piperidine-4-carboxylic acid
CID 70736989
4-(4-chlorophenoxy)-1-[2-(5-fluoro-2-methoxyphenoxy)ethyl]-4-methylpiperidine
CID 121418386
4-[4-(4-chlorophenyl)butyl]piperazine-1-carboxylic acid
CID 69457869
1-[(4-cyanophenyl)methyl]-4-phenoxypiperidine-4-carboxylic acid
CID 56892141
4-(3-piperidin-1-ylpropoxy)benzonitrile
CID 2994072
4-[2-(4-hydroxy-4-methylazepan-1-yl)ethoxy]benzonitrile
CID 107404531
4-[4-(4-methylpiperidin-1-yl)butoxy]benzonitrile;hydrochloride
CID 2993269
4-[[4-[4-(methylamino)butyl]phenyl]methyl]benzonitrile
CID 143700295
1-[6-(4-methoxyphenyl)hexyl]piperidine
CID 129295861
1-(2-bromoethoxy)-4-chlorobenzene;3-(4-chlorophenoxy)-1-[2-(4-chlorophenoxy)ethyl]-3-methylpyrrolidine;3-(4-chlorophenoxy)-3-methylpyrrolidine
CID 158289546
4-(4-chlorophenoxy)-1-[2-(5-fluoro-2-propan-2-yloxyphenoxy)ethyl]-4-methylpiperidine
CID 121418407

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]butyl]benzonitrile?
The IUPAC name of 4-[4-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]butyl]benzonitrile (CID 121429939) is 4-[4-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]butyl]benzonitrile.
What is the SMILES notation for 4-[4-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]butyl]benzonitrile?
The canonical SMILES for 4-[4-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]butyl]benzonitrile is CC1(Oc2ccc(Cl)cc2)CCN(CCCCc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[4-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]butyl]benzonitrile?
The InChIKey is JMVMHENMYUOWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O/c1-23(27-22-11-9-21(24)10-12-22)13-16-26(17-14-23)15-3-2-4-19-5-7-20(18-25)8-6-19/h5-12H,2-4,13-17H2,1H3.
What are the key properties of 4-[4-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]butyl]benzonitrile?
4-[4-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]butyl]benzonitrile has a molecular weight of 382.94 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]butyl]benzonitrile is sourced from PubChem (CID 121429939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).