chlorobenzene;4-[[4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-3-methoxybenzonitrile

C25H24Cl3N3O — CID 143237760

IUPACchlorobenzene;4-[[4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1CN1CCN(c2ccc(Cl)cc2Cl)CC1.Clc1ccccc1
InChIInChI=1S/C19H19Cl2N3O.C6H5Cl/c1-25-19-10-14(12-22)2-3-15(19)13-23-6-8-24(9-7-23)18-5-4-16(20)11-17(18)21;7-6-4-2-1-3-5-6/h2-5,10-11H,6-9,13H2,1H3;1-5H
InChIKeyFXSANVRRFQLRDN-UHFFFAOYSA-N
MW488.85 g/mol
LogP6.54
Rot. Bonds4

About chlorobenzene;4-[[4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-3-methoxybenzonitrile

chlorobenzene;4-[[4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-3-methoxybenzonitrile (PubChem CID 143237760) has the molecular formula C25H24Cl3N3O and a molecular weight of 488.85 g/mol. Its IUPAC name is chlorobenzene;4-[[4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-3-methoxybenzonitrile.

Molecular Properties

Compound Namechlorobenzene;4-[[4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-3-methoxybenzonitrile
PubChem CID143237760
Molecular FormulaC25H24Cl3N3O
Molecular Weight488.85 g/mol
Exact Mass487.10
IUPAC Namechlorobenzene;4-[[4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1CN1CCN(c2ccc(Cl)cc2Cl)CC1.Clc1ccccc1
InChIInChI=1S/C19H19Cl2N3O.C6H5Cl/c1-25-19-10-14(12-22)2-3-15(19)13-23-6-8-24(9-7-23)18-5-4-16(20)11-17(18)21;7-6-4-2-1-3-5-6/h2-5,10-11H,6-9,13H2,1H3;1-5H
InChIKeyFXSANVRRFQLRDN-UHFFFAOYSA-N
XLogP6.54
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.85
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]benzonitrile
CID 133286179
3-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzonitrile
CID 671275
3-chloro-4-[(4-phenylpiperazin-1-yl)methyl]benzonitrile
CID 571813
1-(4-chlorophenyl)-4-[(2-methoxyphenyl)methyl]piperazine
CID 750588
1-(4-chlorophenyl)-4-[(2,4-dimethoxyphenyl)methyl]piperazine
CID 6456141
chlorobenzene;3-chloro-4-piperazin-1-ylbenzonitrile
CID 143237690
5-chloro-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]benzonitrile
CID 133302007
1-[(2,4-dichlorophenyl)methyl]-4-(2-fluorophenyl)piperazine
CID 750916
2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine
CID 91963312
3-chloro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)benzonitrile
CID 102665521
4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-nitrobenzonitrile
CID 39772326
3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4-nitrobenzonitrile
CID 133478136

Frequently Asked Questions

What is the IUPAC name of chlorobenzene;4-[[4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-3-methoxybenzonitrile?
The IUPAC name of chlorobenzene;4-[[4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-3-methoxybenzonitrile (CID 143237760) is chlorobenzene;4-[[4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-3-methoxybenzonitrile.
What is the SMILES notation for chlorobenzene;4-[[4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-3-methoxybenzonitrile?
The canonical SMILES for chlorobenzene;4-[[4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-3-methoxybenzonitrile is COc1cc(C#N)ccc1CN1CCN(c2ccc(Cl)cc2Cl)CC1.Clc1ccccc1.
What is the InChIKey of chlorobenzene;4-[[4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-3-methoxybenzonitrile?
The InChIKey is FXSANVRRFQLRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O.C6H5Cl/c1-25-19-10-14(12-22)2-3-15(19)13-23-6-8-24(9-7-23)18-5-4-16(20)11-17(18)21;7-6-4-2-1-3-5-6/h2-5,10-11H,6-9,13H2,1H3;1-5H.
What are the key properties of chlorobenzene;4-[[4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-3-methoxybenzonitrile?
chlorobenzene;4-[[4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-3-methoxybenzonitrile has a molecular weight of 488.85 g/mol, XLogP of 6.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chlorobenzene;4-[[4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-3-methoxybenzonitrile is sourced from PubChem (CID 143237760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).