4-(4-chlorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methylbenzonitrile

C25H24ClN3O — CID 10971796

IUPAC4-(4-chlorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methylbenzonitrile
SMILESCOc1ccccc1N1CCN(c2cc(-c3ccc(Cl)cc3)cc(C)c2C#N)CC1
InChIInChI=1S/C25H24ClN3O/c1-18-15-20(19-7-9-21(26)10-8-19)16-24(22(18)17-27)29-13-11-28(12-14-29)23-5-3-4-6-25(23)30-2/h3-10,15-16H,11-14H2,1-2H3
InChIKeyHLZUQUUBOUTDKM-UHFFFAOYSA-N
MW417.94 g/mol
LogP5.52
Rot. Bonds4

About 4-(4-chlorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methylbenzonitrile

4-(4-chlorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methylbenzonitrile (PubChem CID 10971796) has the molecular formula C25H24ClN3O and a molecular weight of 417.94 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methylbenzonitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methylbenzonitrile
PubChem CID10971796
Molecular FormulaC25H24ClN3O
Molecular Weight417.94 g/mol
Exact Mass417.16
IUPAC Name4-(4-chlorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methylbenzonitrile
SMILESCOc1ccccc1N1CCN(c2cc(-c3ccc(Cl)cc3)cc(C)c2C#N)CC1
InChIInChI=1S/C25H24ClN3O/c1-18-15-20(19-7-9-21(26)10-8-19)16-24(22(18)17-27)29-13-11-28(12-14-29)23-5-3-4-6-25(23)30-2/h3-10,15-16H,11-14H2,1-2H3
InChIKeyHLZUQUUBOUTDKM-UHFFFAOYSA-N
XLogP5.52
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.94
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,4-dichlorophenyl)-2-methyl-6-(4-phenylpiperazin-1-yl)benzonitrile
CID 10884336
3-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzonitrile
CID 671275
4-(4-chlorophenyl)-3-methoxy-2-phenyl-6-piperidin-1-ylbenzonitrile
CID 11711116
CID 19104384
CID 19104384
3,5-bis(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazole
CID 4575566
1-(4-chlorophenyl)-N-[4-(2-methoxyphenyl)piperazin-1-yl]ethanimine
CID 681522
2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-6-ethyl-4-(4-fluorophenyl)benzonitrile
CID 101135256
2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 113080892
1-(2-methoxyphenyl)-4,6-dimethyl-2-oxopyridine-3-carbonitrile
CID 82120124
1-ethynyl-4-(2-methoxyphenyl)piperazine
CID 67760707
3-(3,4-dimethylphenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-methylpyrrole-2,5-dione
CID 110548940
5-chloro-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]benzotriazole
CID 11740820

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methylbenzonitrile?
The IUPAC name of 4-(4-chlorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methylbenzonitrile (CID 10971796) is 4-(4-chlorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methylbenzonitrile.
What is the SMILES notation for 4-(4-chlorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methylbenzonitrile?
The canonical SMILES for 4-(4-chlorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methylbenzonitrile is COc1ccccc1N1CCN(c2cc(-c3ccc(Cl)cc3)cc(C)c2C#N)CC1.
What is the InChIKey of 4-(4-chlorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methylbenzonitrile?
The InChIKey is HLZUQUUBOUTDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O/c1-18-15-20(19-7-9-21(26)10-8-19)16-24(22(18)17-27)29-13-11-28(12-14-29)23-5-3-4-6-25(23)30-2/h3-10,15-16H,11-14H2,1-2H3.
What are the key properties of 4-(4-chlorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methylbenzonitrile?
4-(4-chlorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methylbenzonitrile has a molecular weight of 417.94 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methylbenzonitrile is sourced from PubChem (CID 10971796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).