5-[2-[4-[(3-bromophenyl)methylidene]piperidin-1-yl]ethoxy]quinoline-2-carbonitrile

C24H22BrN3O — CID 69353474

IUPAC5-[2-[4-[(3-bromophenyl)methylidene]piperidin-1-yl]ethoxy]quinoline-2-carbonitrile
SMILESN#Cc1ccc2c(OCCN3CCC(=Cc4cccc(Br)c4)CC3)cccc2n1
InChIInChI=1S/C24H22BrN3O/c25-20-4-1-3-19(16-20)15-18-9-11-28(12-10-18)13-14-29-24-6-2-5-23-22(24)8-7-21(17-26)27-23/h1-8,15-16H,9-14H2
InChIKeyPPCWNKKTHRDHPU-UHFFFAOYSA-N
MW448.36 g/mol
LogP5.43
Rot. Bonds5

About 5-[2-[4-[(3-bromophenyl)methylidene]piperidin-1-yl]ethoxy]quinoline-2-carbonitrile

5-[2-[4-[(3-bromophenyl)methylidene]piperidin-1-yl]ethoxy]quinoline-2-carbonitrile (PubChem CID 69353474) has the molecular formula C24H22BrN3O and a molecular weight of 448.36 g/mol. Its IUPAC name is 5-[2-[4-[(3-bromophenyl)methylidene]piperidin-1-yl]ethoxy]quinoline-2-carbonitrile.

Molecular Properties

Compound Name5-[2-[4-[(3-bromophenyl)methylidene]piperidin-1-yl]ethoxy]quinoline-2-carbonitrile
PubChem CID69353474
Molecular FormulaC24H22BrN3O
Molecular Weight448.36 g/mol
Exact Mass447.09
IUPAC Name5-[2-[4-[(3-bromophenyl)methylidene]piperidin-1-yl]ethoxy]quinoline-2-carbonitrile
SMILESN#Cc1ccc2c(OCCN3CCC(=Cc4cccc(Br)c4)CC3)cccc2n1
InChIInChI=1S/C24H22BrN3O/c25-20-4-1-3-19(16-20)15-18-9-11-28(12-10-18)13-14-29-24-6-2-5-23-22(24)8-7-21(17-26)27-23/h1-8,15-16H,9-14H2
InChIKeyPPCWNKKTHRDHPU-UHFFFAOYSA-N
XLogP5.43
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.36
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(3-bromophenyl)methylidene]piperidin-1-yl]ethoxy]quinoline-2-carbonitrile?
The IUPAC name of 5-[2-[4-[(3-bromophenyl)methylidene]piperidin-1-yl]ethoxy]quinoline-2-carbonitrile (CID 69353474) is 5-[2-[4-[(3-bromophenyl)methylidene]piperidin-1-yl]ethoxy]quinoline-2-carbonitrile.
What is the SMILES notation for 5-[2-[4-[(3-bromophenyl)methylidene]piperidin-1-yl]ethoxy]quinoline-2-carbonitrile?
The canonical SMILES for 5-[2-[4-[(3-bromophenyl)methylidene]piperidin-1-yl]ethoxy]quinoline-2-carbonitrile is N#Cc1ccc2c(OCCN3CCC(=Cc4cccc(Br)c4)CC3)cccc2n1.
What is the InChIKey of 5-[2-[4-[(3-bromophenyl)methylidene]piperidin-1-yl]ethoxy]quinoline-2-carbonitrile?
The InChIKey is PPCWNKKTHRDHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN3O/c25-20-4-1-3-19(16-20)15-18-9-11-28(12-10-18)13-14-29-24-6-2-5-23-22(24)8-7-21(17-26)27-23/h1-8,15-16H,9-14H2.
What are the key properties of 5-[2-[4-[(3-bromophenyl)methylidene]piperidin-1-yl]ethoxy]quinoline-2-carbonitrile?
5-[2-[4-[(3-bromophenyl)methylidene]piperidin-1-yl]ethoxy]quinoline-2-carbonitrile has a molecular weight of 448.36 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(3-bromophenyl)methylidene]piperidin-1-yl]ethoxy]quinoline-2-carbonitrile is sourced from PubChem (CID 69353474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).