4-[3-[4-(cyclopentyl-hydroxy-phenylmethyl)piperidin-1-yl]propoxy]benzonitrile

C27H34N2O2 — CID 46926632

IUPAC4-[3-[4-(cyclopentyl-hydroxy-phenylmethyl)piperidin-1-yl]propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCN2CCC(C(O)(c3ccccc3)C3CCCC3)CC2)cc1
InChIInChI=1S/C27H34N2O2/c28-21-22-11-13-26(14-12-22)31-20-6-17-29-18-15-25(16-19-29)27(30,24-9-4-5-10-24)23-7-2-1-3-8-23/h1-3,7-8,11-14,24-25,30H,4-6,9-10,15-20H2
InChIKeyQBITUTDDFZQXDO-UHFFFAOYSA-N
MW418.58 g/mol
LogP5.12
Rot. Bonds8

About 4-[3-[4-(cyclopentyl-hydroxy-phenylmethyl)piperidin-1-yl]propoxy]benzonitrile

4-[3-[4-(cyclopentyl-hydroxy-phenylmethyl)piperidin-1-yl]propoxy]benzonitrile (PubChem CID 46926632) has the molecular formula C27H34N2O2 and a molecular weight of 418.58 g/mol. Its IUPAC name is 4-[3-[4-(cyclopentyl-hydroxy-phenylmethyl)piperidin-1-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-(cyclopentyl-hydroxy-phenylmethyl)piperidin-1-yl]propoxy]benzonitrile
PubChem CID46926632
Molecular FormulaC27H34N2O2
Molecular Weight418.58 g/mol
Exact Mass418.26
IUPAC Name4-[3-[4-(cyclopentyl-hydroxy-phenylmethyl)piperidin-1-yl]propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCN2CCC(C(O)(c3ccccc3)C3CCCC3)CC2)cc1
InChIInChI=1S/C27H34N2O2/c28-21-22-11-13-26(14-12-22)31-20-6-17-29-18-15-25(16-19-29)27(30,24-9-4-5-10-24)23-7-2-1-3-8-23/h1-3,7-8,11-14,24-25,30H,4-6,9-10,15-20H2
InChIKeyQBITUTDDFZQXDO-UHFFFAOYSA-N
XLogP5.12
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 55.12
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-(3-{4-[(R)-Amino(Cyclopentyl)phenylmethyl]piperidin-1-Yl}propoxy)benzonitrile
CID 71777747
Ucl-2138
CID 2994072
4-((1-(3-(Fluoro-18F)propyl)-4-piperidinyl)methoxy)benzonitrile
CID 6918656
4-(3-{4-[(S)-Cyclopentyl(Hydroxy)phenylmethyl]piperidin-1-Yl}propoxy)benzonitrile
CID 49791889
4-(3-{4-[(R)-Cyclopentyl(Hydroxy)phenylmethyl]piperidin-1-Yl}propoxy)benzonitrile
CID 49791890
1-[3-[4-[4-(3-Piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949667
1-{3-[4-(1-Hydroxy-1-propylbutyl)-phenoxy]propyl}piperidine
CID 11978735
1-[4-(3-Piperidin-1-ylpropoxy)phenyl]cyclopentan-1-ol
CID 11978736
4-[4-(3-Piperidin-1-ylpropoxy)phenyl]hepta-1,6-dien-4-ol
CID 11978737
N,N-dimethyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]cyclohexan-1-amine
CID 11978858
1-[3-[4-(4-Pyrrolidin-1-ylcyclohexyl)phenoxy]propyl]piperidine
CID 11978859
4-(3-(Dimethylamino)-1-(4-(3-(piperidin-1-yl)propoxy)phenyl)propoxy)benzonitrile
CID 24947377

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(cyclopentyl-hydroxy-phenylmethyl)piperidin-1-yl]propoxy]benzonitrile?
The IUPAC name of 4-[3-[4-(cyclopentyl-hydroxy-phenylmethyl)piperidin-1-yl]propoxy]benzonitrile (CID 46926632) is 4-[3-[4-(cyclopentyl-hydroxy-phenylmethyl)piperidin-1-yl]propoxy]benzonitrile.
What is the SMILES notation for 4-[3-[4-(cyclopentyl-hydroxy-phenylmethyl)piperidin-1-yl]propoxy]benzonitrile?
The canonical SMILES for 4-[3-[4-(cyclopentyl-hydroxy-phenylmethyl)piperidin-1-yl]propoxy]benzonitrile is N#Cc1ccc(OCCCN2CCC(C(O)(c3ccccc3)C3CCCC3)CC2)cc1.
What is the InChIKey of 4-[3-[4-(cyclopentyl-hydroxy-phenylmethyl)piperidin-1-yl]propoxy]benzonitrile?
The InChIKey is QBITUTDDFZQXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O2/c28-21-22-11-13-26(14-12-22)31-20-6-17-29-18-15-25(16-19-29)27(30,24-9-4-5-10-24)23-7-2-1-3-8-23/h1-3,7-8,11-14,24-25,30H,4-6,9-10,15-20H2.
What are the key properties of 4-[3-[4-(cyclopentyl-hydroxy-phenylmethyl)piperidin-1-yl]propoxy]benzonitrile?
4-[3-[4-(cyclopentyl-hydroxy-phenylmethyl)piperidin-1-yl]propoxy]benzonitrile has a molecular weight of 418.58 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(cyclopentyl-hydroxy-phenylmethyl)piperidin-1-yl]propoxy]benzonitrile is sourced from PubChem (CID 46926632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).