4-[1-benzyl-4-[1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-3-yl]benzonitrile

C25H24ClN3O — CID 66999216

IUPAC4-[1-benzyl-4-[1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-3-yl]benzonitrile
SMILESCC(Oc1ccc(Cl)cn1)C1CN(Cc2ccccc2)CC1c1ccc(C#N)cc1
InChIInChI=1S/C25H24ClN3O/c1-18(30-25-12-11-22(26)14-28-25)23-16-29(15-20-5-3-2-4-6-20)17-24(23)21-9-7-19(13-27)8-10-21/h2-12,14,18,23-24H,15-17H2,1H3
InChIKeyAUZNSCHWZJGSPA-UHFFFAOYSA-N
MW417.94 g/mol
LogP5.29
Rot. Bonds6

About 4-[1-benzyl-4-[1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-3-yl]benzonitrile

4-[1-benzyl-4-[1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-3-yl]benzonitrile (PubChem CID 66999216) has the molecular formula C25H24ClN3O and a molecular weight of 417.94 g/mol. Its IUPAC name is 4-[1-benzyl-4-[1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-benzyl-4-[1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-3-yl]benzonitrile
PubChem CID66999216
Molecular FormulaC25H24ClN3O
Molecular Weight417.94 g/mol
Exact Mass417.16
IUPAC Name4-[1-benzyl-4-[1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-3-yl]benzonitrile
SMILESCC(Oc1ccc(Cl)cn1)C1CN(Cc2ccccc2)CC1c1ccc(C#N)cc1
InChIInChI=1S/C25H24ClN3O/c1-18(30-25-12-11-22(26)14-28-25)23-16-29(15-20-5-3-2-4-6-20)17-24(23)21-9-7-19(13-27)8-10-21/h2-12,14,18,23-24H,15-17H2,1H3
InChIKeyAUZNSCHWZJGSPA-UHFFFAOYSA-N
XLogP5.29
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.94
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-benzyl-4-[1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-3-yl]benzonitrile?
The IUPAC name of 4-[1-benzyl-4-[1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-3-yl]benzonitrile (CID 66999216) is 4-[1-benzyl-4-[1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-3-yl]benzonitrile.
What is the SMILES notation for 4-[1-benzyl-4-[1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-3-yl]benzonitrile?
The canonical SMILES for 4-[1-benzyl-4-[1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-3-yl]benzonitrile is CC(Oc1ccc(Cl)cn1)C1CN(Cc2ccccc2)CC1c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-benzyl-4-[1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-3-yl]benzonitrile?
The InChIKey is AUZNSCHWZJGSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O/c1-18(30-25-12-11-22(26)14-28-25)23-16-29(15-20-5-3-2-4-6-20)17-24(23)21-9-7-19(13-27)8-10-21/h2-12,14,18,23-24H,15-17H2,1H3.
What are the key properties of 4-[1-benzyl-4-[1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-3-yl]benzonitrile?
4-[1-benzyl-4-[1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-3-yl]benzonitrile has a molecular weight of 417.94 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-benzyl-4-[1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-3-yl]benzonitrile is sourced from PubChem (CID 66999216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).