4-[3-[4-[4-(1-methylpiperidin-4-yl)butyl]piperazin-1-yl]propoxy]benzonitrile

C24H38N4O — CID 67131883

IUPAC4-[3-[4-[4-(1-methylpiperidin-4-yl)butyl]piperazin-1-yl]propoxy]benzonitrile
SMILESCN1CCC(CCCCN2CCN(CCCOc3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C24H38N4O/c1-26-14-10-22(11-15-26)5-2-3-12-27-16-18-28(19-17-27)13-4-20-29-24-8-6-23(21-25)7-9-24/h6-9,22H,2-5,10-20H2,1H3
InChIKeyXXVSLYDAOKUABO-UHFFFAOYSA-N
MW398.60 g/mol
LogP3.46
Rot. Bonds10

About 4-[3-[4-[4-(1-methylpiperidin-4-yl)butyl]piperazin-1-yl]propoxy]benzonitrile

4-[3-[4-[4-(1-methylpiperidin-4-yl)butyl]piperazin-1-yl]propoxy]benzonitrile (PubChem CID 67131883) has the molecular formula C24H38N4O and a molecular weight of 398.60 g/mol. Its IUPAC name is 4-[3-[4-[4-(1-methylpiperidin-4-yl)butyl]piperazin-1-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-[4-(1-methylpiperidin-4-yl)butyl]piperazin-1-yl]propoxy]benzonitrile
PubChem CID67131883
Molecular FormulaC24H38N4O
Molecular Weight398.60 g/mol
Exact Mass398.30
IUPAC Name4-[3-[4-[4-(1-methylpiperidin-4-yl)butyl]piperazin-1-yl]propoxy]benzonitrile
SMILESCN1CCC(CCCCN2CCN(CCCOc3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C24H38N4O/c1-26-14-10-22(11-15-26)5-2-3-12-27-16-18-28(19-17-27)13-4-20-29-24-8-6-23(21-25)7-9-24/h6-9,22H,2-5,10-20H2,1H3
InChIKeyXXVSLYDAOKUABO-UHFFFAOYSA-N
XLogP3.46
TPSA42.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.60
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-methylpiperidin-1-yl)butoxy]benzonitrile;hydrochloride
CID 2993269
4-(3-piperidin-1-ylpropoxy)benzonitrile
CID 2994072
4-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethoxy]benzonitrile
CID 60543115
4-[3-(3-aminopyrrolidin-1-yl)propoxy]benzonitrile
CID 67132046
4-[4-[4-[3-(4-cyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]butyl]piperidine-1-carboxylic acid
CID 151567347
4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzonitrile
CID 43581427
4-(3-morpholin-4-ylpropoxy)benzonitrile
CID 2993836
4-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propoxy]benzonitrile
CID 78954854
4-[4-[5-(4-cyanophenoxy)pentyl]piperazin-1-yl]benzonitrile
CID 67131816
4-[3-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzonitrile
CID 71491125
4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile
CID 7380226
4-[3-(3-methoxy-4-methylpiperidin-1-yl)propoxy]benzonitrile
CID 102676445

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[4-(1-methylpiperidin-4-yl)butyl]piperazin-1-yl]propoxy]benzonitrile?
The IUPAC name of 4-[3-[4-[4-(1-methylpiperidin-4-yl)butyl]piperazin-1-yl]propoxy]benzonitrile (CID 67131883) is 4-[3-[4-[4-(1-methylpiperidin-4-yl)butyl]piperazin-1-yl]propoxy]benzonitrile.
What is the SMILES notation for 4-[3-[4-[4-(1-methylpiperidin-4-yl)butyl]piperazin-1-yl]propoxy]benzonitrile?
The canonical SMILES for 4-[3-[4-[4-(1-methylpiperidin-4-yl)butyl]piperazin-1-yl]propoxy]benzonitrile is CN1CCC(CCCCN2CCN(CCCOc3ccc(C#N)cc3)CC2)CC1.
What is the InChIKey of 4-[3-[4-[4-(1-methylpiperidin-4-yl)butyl]piperazin-1-yl]propoxy]benzonitrile?
The InChIKey is XXVSLYDAOKUABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O/c1-26-14-10-22(11-15-26)5-2-3-12-27-16-18-28(19-17-27)13-4-20-29-24-8-6-23(21-25)7-9-24/h6-9,22H,2-5,10-20H2,1H3.
What are the key properties of 4-[3-[4-[4-(1-methylpiperidin-4-yl)butyl]piperazin-1-yl]propoxy]benzonitrile?
4-[3-[4-[4-(1-methylpiperidin-4-yl)butyl]piperazin-1-yl]propoxy]benzonitrile has a molecular weight of 398.60 g/mol, XLogP of 3.46, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[4-(1-methylpiperidin-4-yl)butyl]piperazin-1-yl]propoxy]benzonitrile is sourced from PubChem (CID 67131883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).