4-(2,4-dichlorophenyl)-2-methyl-6-(4-phenylpiperazin-1-yl)benzonitrile

C24H21Cl2N3 — CID 10884336

IUPAC4-(2,4-dichlorophenyl)-2-methyl-6-(4-phenylpiperazin-1-yl)benzonitrile
SMILESCc1cc(-c2ccc(Cl)cc2Cl)cc(N2CCN(c3ccccc3)CC2)c1C#N
InChIInChI=1S/C24H21Cl2N3/c1-17-13-18(21-8-7-19(25)15-23(21)26)14-24(22(17)16-27)29-11-9-28(10-12-29)20-5-3-2-4-6-20/h2-8,13-15H,9-12H2,1H3
InChIKeyXWYRBABOPFJOQL-UHFFFAOYSA-N
MW422.36 g/mol
LogP6.17
Rot. Bonds3

About 4-(2,4-dichlorophenyl)-2-methyl-6-(4-phenylpiperazin-1-yl)benzonitrile

4-(2,4-dichlorophenyl)-2-methyl-6-(4-phenylpiperazin-1-yl)benzonitrile (PubChem CID 10884336) has the molecular formula C24H21Cl2N3 and a molecular weight of 422.36 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-2-methyl-6-(4-phenylpiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-2-methyl-6-(4-phenylpiperazin-1-yl)benzonitrile
PubChem CID10884336
Molecular FormulaC24H21Cl2N3
Molecular Weight422.36 g/mol
Exact Mass421.11
IUPAC Name4-(2,4-dichlorophenyl)-2-methyl-6-(4-phenylpiperazin-1-yl)benzonitrile
SMILESCc1cc(-c2ccc(Cl)cc2Cl)cc(N2CCN(c3ccccc3)CC2)c1C#N
InChIInChI=1S/C24H21Cl2N3/c1-17-13-18(21-8-7-19(25)15-23(21)26)14-24(22(17)16-27)29-11-9-28(10-12-29)20-5-3-2-4-6-20/h2-8,13-15H,9-12H2,1H3
InChIKeyXWYRBABOPFJOQL-UHFFFAOYSA-N
XLogP6.17
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.36
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-chlorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methylbenzonitrile
CID 10971796
2-chloro-6-(4-phenylpiperazin-1-yl)benzonitrile
CID 60673959
2-chloro-6-methyl-4-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile;N,N-dimethylaniline
CID 159561649
5-(2,4-dichlorophenyl)-3-methyl-1-phenylpyrazole
CID 139225206
4-(4-chlorophenyl)-3-methoxy-2-phenyl-6-piperidin-1-ylbenzonitrile
CID 11711116
2-methyl-4-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile
CID 151808878
3-(2,4-dichlorophenyl)-1-methyl-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
CID 110568220
5-chloro-2-(4-phenylpiperazin-1-yl)benzaldehyde
CID 114843841
1-[5-chloro-2-(chloromethyl)phenyl]-4-phenylpiperazine
CID 114846295
2-bromo-6-(4-phenylpiperazin-1-yl)benzonitrile
CID 114880480
5-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]benzonitrile
CID 133282150
2,4-dichloro-1-phenylbenzene;methane;dihydrochloride
CID 175257985

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-2-methyl-6-(4-phenylpiperazin-1-yl)benzonitrile?
The IUPAC name of 4-(2,4-dichlorophenyl)-2-methyl-6-(4-phenylpiperazin-1-yl)benzonitrile (CID 10884336) is 4-(2,4-dichlorophenyl)-2-methyl-6-(4-phenylpiperazin-1-yl)benzonitrile.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-2-methyl-6-(4-phenylpiperazin-1-yl)benzonitrile?
The canonical SMILES for 4-(2,4-dichlorophenyl)-2-methyl-6-(4-phenylpiperazin-1-yl)benzonitrile is Cc1cc(-c2ccc(Cl)cc2Cl)cc(N2CCN(c3ccccc3)CC2)c1C#N.
What is the InChIKey of 4-(2,4-dichlorophenyl)-2-methyl-6-(4-phenylpiperazin-1-yl)benzonitrile?
The InChIKey is XWYRBABOPFJOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3/c1-17-13-18(21-8-7-19(25)15-23(21)26)14-24(22(17)16-27)29-11-9-28(10-12-29)20-5-3-2-4-6-20/h2-8,13-15H,9-12H2,1H3.
What are the key properties of 4-(2,4-dichlorophenyl)-2-methyl-6-(4-phenylpiperazin-1-yl)benzonitrile?
4-(2,4-dichlorophenyl)-2-methyl-6-(4-phenylpiperazin-1-yl)benzonitrile has a molecular weight of 422.36 g/mol, XLogP of 6.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-2-methyl-6-(4-phenylpiperazin-1-yl)benzonitrile is sourced from PubChem (CID 10884336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).