2-cyclopropyl-4-[4-[4-(4-hydroxybutoxy)phenyl]piperidin-1-yl]benzonitrile

C25H30N2O2 — CID 168992677

IUPAC2-cyclopropyl-4-[4-[4-(4-hydroxybutoxy)phenyl]piperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC(c3ccc(OCCCCO)cc3)CC2)cc1C1CC1
InChIInChI=1S/C25H30N2O2/c26-18-22-5-8-23(17-25(22)21-3-4-21)27-13-11-20(12-14-27)19-6-9-24(10-7-19)29-16-2-1-15-28/h5-10,17,20-21,28H,1-4,11-16H2
InChIKeyTXEIPQFAHLTDKT-UHFFFAOYSA-N
MW390.53 g/mol
LogP4.97
Rot. Bonds8

About 2-cyclopropyl-4-[4-[4-(4-hydroxybutoxy)phenyl]piperidin-1-yl]benzonitrile

2-cyclopropyl-4-[4-[4-(4-hydroxybutoxy)phenyl]piperidin-1-yl]benzonitrile (PubChem CID 168992677) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 2-cyclopropyl-4-[4-[4-(4-hydroxybutoxy)phenyl]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-cyclopropyl-4-[4-[4-(4-hydroxybutoxy)phenyl]piperidin-1-yl]benzonitrile
PubChem CID168992677
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Name2-cyclopropyl-4-[4-[4-(4-hydroxybutoxy)phenyl]piperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC(c3ccc(OCCCCO)cc3)CC2)cc1C1CC1
InChIInChI=1S/C25H30N2O2/c26-18-22-5-8-23(17-25(22)21-3-4-21)27-13-11-20(12-14-27)19-6-9-24(10-7-19)29-16-2-1-15-28/h5-10,17,20-21,28H,1-4,11-16H2
InChIKeyTXEIPQFAHLTDKT-UHFFFAOYSA-N
XLogP4.97
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3R)-3-[4-(4-hydroxybutoxy)phenyl]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168992538
ethane;4-[4-[4-[5-(propylamino)pentoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168992761
4-(4-piperidin-4-ylphenoxy)butan-1-ol
CID 143066342
6-[4-(4-propylcyclohexyl)phenoxy]hexan-1-ol
CID 67066834
4-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 75425353
4-(5-hydroxypentoxy)benzonitrile
CID 62228630
2,3-difluoro-4-[[4-(4-hexoxyphenyl)cyclohexyl]methoxy]benzonitrile
CID 23052126
5-butoxy-2-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]benzonitrile
CID 139762011
4-[4-[4-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]hexoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168992779
4-[4-(hydroxymethoxy)phenyl]cyclohexan-1-ol
CID 71195872
1-[4-(4-hydroxycyclohexyl)phenyl]piperidin-4-ol
CID 54277612
4-[2-(4-cyclohexylphenoxy)ethoxy]benzoic acid
CID 22682606

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-[4-[4-(4-hydroxybutoxy)phenyl]piperidin-1-yl]benzonitrile?
The IUPAC name of 2-cyclopropyl-4-[4-[4-(4-hydroxybutoxy)phenyl]piperidin-1-yl]benzonitrile (CID 168992677) is 2-cyclopropyl-4-[4-[4-(4-hydroxybutoxy)phenyl]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 2-cyclopropyl-4-[4-[4-(4-hydroxybutoxy)phenyl]piperidin-1-yl]benzonitrile?
The canonical SMILES for 2-cyclopropyl-4-[4-[4-(4-hydroxybutoxy)phenyl]piperidin-1-yl]benzonitrile is N#Cc1ccc(N2CCC(c3ccc(OCCCCO)cc3)CC2)cc1C1CC1.
What is the InChIKey of 2-cyclopropyl-4-[4-[4-(4-hydroxybutoxy)phenyl]piperidin-1-yl]benzonitrile?
The InChIKey is TXEIPQFAHLTDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2/c26-18-22-5-8-23(17-25(22)21-3-4-21)27-13-11-20(12-14-27)19-6-9-24(10-7-19)29-16-2-1-15-28/h5-10,17,20-21,28H,1-4,11-16H2.
What are the key properties of 2-cyclopropyl-4-[4-[4-(4-hydroxybutoxy)phenyl]piperidin-1-yl]benzonitrile?
2-cyclopropyl-4-[4-[4-(4-hydroxybutoxy)phenyl]piperidin-1-yl]benzonitrile has a molecular weight of 390.53 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-[4-[4-(4-hydroxybutoxy)phenyl]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 168992677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).