4-[3-[4-[2-(dimethylamino)ethoxy-diphenylmethyl]piperidin-1-yl]propoxy]benzonitrile

C32H39N3O2 — CID 86582279

IUPAC4-[3-[4-[2-(dimethylamino)ethoxy-diphenylmethyl]piperidin-1-yl]propoxy]benzonitrile
SMILESCN(C)CCOC(c1ccccc1)(c1ccccc1)C1CCN(CCCOc2ccc(C#N)cc2)CC1
InChIInChI=1S/C32H39N3O2/c1-34(2)23-25-37-32(28-10-5-3-6-11-28,29-12-7-4-8-13-29)30-18-21-35(22-19-30)20-9-24-36-31-16-14-27(26-33)15-17-31/h3-8,10-17,30H,9,18-25H2,1-2H3
InChIKeyBTWMMWONZGPRGU-UHFFFAOYSA-N
MW497.68 g/mol
LogP5.56
Rot. Bonds12

About 4-[3-[4-[2-(dimethylamino)ethoxy-diphenylmethyl]piperidin-1-yl]propoxy]benzonitrile

4-[3-[4-[2-(dimethylamino)ethoxy-diphenylmethyl]piperidin-1-yl]propoxy]benzonitrile (PubChem CID 86582279) has the molecular formula C32H39N3O2 and a molecular weight of 497.68 g/mol. Its IUPAC name is 4-[3-[4-[2-(dimethylamino)ethoxy-diphenylmethyl]piperidin-1-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-[2-(dimethylamino)ethoxy-diphenylmethyl]piperidin-1-yl]propoxy]benzonitrile
PubChem CID86582279
Molecular FormulaC32H39N3O2
Molecular Weight497.68 g/mol
Exact Mass497.30
IUPAC Name4-[3-[4-[2-(dimethylamino)ethoxy-diphenylmethyl]piperidin-1-yl]propoxy]benzonitrile
SMILESCN(C)CCOC(c1ccccc1)(c1ccccc1)C1CCN(CCCOc2ccc(C#N)cc2)CC1
InChIInChI=1S/C32H39N3O2/c1-34(2)23-25-37-32(28-10-5-3-6-11-28,29-12-7-4-8-13-29)30-18-21-35(22-19-30)20-9-24-36-31-16-14-27(26-33)15-17-31/h3-8,10-17,30H,9,18-25H2,1-2H3
InChIKeyBTWMMWONZGPRGU-UHFFFAOYSA-N
XLogP5.56
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.68
LogP ≤ 55.56
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-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethoxy]benzonitrile
CID 60543115
N,N-dimethyl-2-[1-(3-phenoxypropyl)piperidin-4-yl]ethanamine
CID 19085410
4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzonitrile
CID 14407100
4-[3-[4-[4-(1-methylpiperidin-4-yl)butyl]piperazin-1-yl]propoxy]benzonitrile
CID 67131883
4-[4-(4-methylpiperidin-1-yl)butoxy]benzonitrile;hydrochloride
CID 2993269
4-(3-piperidin-1-ylpropoxy)benzonitrile
CID 2994072
[1-[3-(4-chlorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol
CID 44907120
4-[3-(3-aminopyrrolidin-1-yl)propoxy]benzonitrile
CID 67132046
5-[3-[4-(cyclopentyl-hydroxy-phenylmethyl)piperidin-1-yl]propoxy]pyridine-2-carbonitrile
CID 86582431
4-(3-morpholin-4-ylpropoxy)benzonitrile
CID 2993836
4-[3-(3-methoxy-4-methylpiperidin-1-yl)propoxy]benzonitrile
CID 102676445
1-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-1,3,3-trimethylurea
CID 10136042

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[2-(dimethylamino)ethoxy-diphenylmethyl]piperidin-1-yl]propoxy]benzonitrile?
The IUPAC name of 4-[3-[4-[2-(dimethylamino)ethoxy-diphenylmethyl]piperidin-1-yl]propoxy]benzonitrile (CID 86582279) is 4-[3-[4-[2-(dimethylamino)ethoxy-diphenylmethyl]piperidin-1-yl]propoxy]benzonitrile.
What is the SMILES notation for 4-[3-[4-[2-(dimethylamino)ethoxy-diphenylmethyl]piperidin-1-yl]propoxy]benzonitrile?
The canonical SMILES for 4-[3-[4-[2-(dimethylamino)ethoxy-diphenylmethyl]piperidin-1-yl]propoxy]benzonitrile is CN(C)CCOC(c1ccccc1)(c1ccccc1)C1CCN(CCCOc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[3-[4-[2-(dimethylamino)ethoxy-diphenylmethyl]piperidin-1-yl]propoxy]benzonitrile?
The InChIKey is BTWMMWONZGPRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O2/c1-34(2)23-25-37-32(28-10-5-3-6-11-28,29-12-7-4-8-13-29)30-18-21-35(22-19-30)20-9-24-36-31-16-14-27(26-33)15-17-31/h3-8,10-17,30H,9,18-25H2,1-2H3.
What are the key properties of 4-[3-[4-[2-(dimethylamino)ethoxy-diphenylmethyl]piperidin-1-yl]propoxy]benzonitrile?
4-[3-[4-[2-(dimethylamino)ethoxy-diphenylmethyl]piperidin-1-yl]propoxy]benzonitrile has a molecular weight of 497.68 g/mol, XLogP of 5.56, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[2-(dimethylamino)ethoxy-diphenylmethyl]piperidin-1-yl]propoxy]benzonitrile is sourced from PubChem (CID 86582279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).