2-[1-[2-[4-chloro-3-(4-methylpiperazin-1-yl)phenoxy]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzonitrile

C25H27ClN4O2 — CID 15840067

IUPAC2-[1-[2-[4-chloro-3-(4-methylpiperazin-1-yl)phenoxy]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzonitrile
SMILESCN1CCN(c2cc(OCC(=O)N3CC=C(c4ccccc4C#N)CC3)ccc2Cl)CC1
InChIInChI=1S/C25H27ClN4O2/c1-28-12-14-29(15-13-28)24-16-21(6-7-23(24)26)32-18-25(31)30-10-8-19(9-11-30)22-5-3-2-4-20(22)17-27/h2-8,16H,9-15,18H2,1H3
InChIKeyZOKGVLJYBVCYRU-UHFFFAOYSA-N
MW450.97 g/mol
LogP3.66
Rot. Bonds5

About 2-[1-[2-[4-chloro-3-(4-methylpiperazin-1-yl)phenoxy]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzonitrile

2-[1-[2-[4-chloro-3-(4-methylpiperazin-1-yl)phenoxy]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzonitrile (PubChem CID 15840067) has the molecular formula C25H27ClN4O2 and a molecular weight of 450.97 g/mol. Its IUPAC name is 2-[1-[2-[4-chloro-3-(4-methylpiperazin-1-yl)phenoxy]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[1-[2-[4-chloro-3-(4-methylpiperazin-1-yl)phenoxy]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzonitrile
PubChem CID15840067
Molecular FormulaC25H27ClN4O2
Molecular Weight450.97 g/mol
Exact Mass450.18
IUPAC Name2-[1-[2-[4-chloro-3-(4-methylpiperazin-1-yl)phenoxy]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzonitrile
SMILESCN1CCN(c2cc(OCC(=O)N3CC=C(c4ccccc4C#N)CC3)ccc2Cl)CC1
InChIInChI=1S/C25H27ClN4O2/c1-28-12-14-29(15-13-28)24-16-21(6-7-23(24)26)32-18-25(31)30-10-8-19(9-11-30)22-5-3-2-4-20(22)17-27/h2-8,16H,9-15,18H2,1H3
InChIKeyZOKGVLJYBVCYRU-UHFFFAOYSA-N
XLogP3.66
TPSA59.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[1-[2-[4-chloro-3-(4-methylpiperazin-1-yl)phenoxy]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzonitrile with MolForge

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Related Compounds

4-(2-cyanophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 21105437
2-(4-chlorophenoxy)-1-[8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 11304122
2-(3-methyl-4-nitrophenoxy)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 8647892
1-[2-(3,4-dichlorophenoxy)acetyl]piperidin-4-one
CID 39425848
1-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-phenoxyethanone
CID 84559832
2-(2-chloro-4-nitrophenoxy)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 8587566
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 2,5-dichlorobenzoate
CID 9203021
2-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 110397273
2-(4-methylpiperazin-1-yl)benzonitrile
CID 13048190
2-(3,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone
CID 2995974
7-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
CID 9020059
2-(4-benzoylphenoxy)-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 112800392

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[4-chloro-3-(4-methylpiperazin-1-yl)phenoxy]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzonitrile?
The IUPAC name of 2-[1-[2-[4-chloro-3-(4-methylpiperazin-1-yl)phenoxy]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzonitrile (CID 15840067) is 2-[1-[2-[4-chloro-3-(4-methylpiperazin-1-yl)phenoxy]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzonitrile.
What is the SMILES notation for 2-[1-[2-[4-chloro-3-(4-methylpiperazin-1-yl)phenoxy]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzonitrile?
The canonical SMILES for 2-[1-[2-[4-chloro-3-(4-methylpiperazin-1-yl)phenoxy]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzonitrile is CN1CCN(c2cc(OCC(=O)N3CC=C(c4ccccc4C#N)CC3)ccc2Cl)CC1.
What is the InChIKey of 2-[1-[2-[4-chloro-3-(4-methylpiperazin-1-yl)phenoxy]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzonitrile?
The InChIKey is ZOKGVLJYBVCYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O2/c1-28-12-14-29(15-13-28)24-16-21(6-7-23(24)26)32-18-25(31)30-10-8-19(9-11-30)22-5-3-2-4-20(22)17-27/h2-8,16H,9-15,18H2,1H3.
What are the key properties of 2-[1-[2-[4-chloro-3-(4-methylpiperazin-1-yl)phenoxy]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzonitrile?
2-[1-[2-[4-chloro-3-(4-methylpiperazin-1-yl)phenoxy]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzonitrile has a molecular weight of 450.97 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[4-chloro-3-(4-methylpiperazin-1-yl)phenoxy]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzonitrile is sourced from PubChem (CID 15840067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).