4-[[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-N,N-dimethylaniline

C25H26Cl3N3 — CID 59261800

IUPAC4-[[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(CN2CCN(c3ccc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C25H26Cl3N3/c1-29(2)22-10-3-18(4-11-22)16-30-13-14-31(24-12-9-21(27)15-23(24)28)25(17-30)19-5-7-20(26)8-6-19/h3-12,15,25H,13-14,16-17H2,1-2H3/t25-/m0/s1
InChIKeySLTLGNJLMVXCOQ-VWLOTQADSA-N
MW474.86 g/mol
LogP6.78
Rot. Bonds5

About 4-[[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-N,N-dimethylaniline

4-[[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-N,N-dimethylaniline (PubChem CID 59261800) has the molecular formula C25H26Cl3N3 and a molecular weight of 474.86 g/mol. Its IUPAC name is 4-[[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-N,N-dimethylaniline
PubChem CID59261800
Molecular FormulaC25H26Cl3N3
Molecular Weight474.86 g/mol
Exact Mass473.12
IUPAC Name4-[[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(CN2CCN(c3ccc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C25H26Cl3N3/c1-29(2)22-10-3-18(4-11-22)16-30-13-14-31(24-12-9-21(27)15-23(24)28)25(17-30)19-5-7-20(26)8-6-19/h3-12,15,25H,13-14,16-17H2,1-2H3/t25-/m0/s1
InChIKeySLTLGNJLMVXCOQ-VWLOTQADSA-N
XLogP6.78
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.86
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-N,N-dimethylaniline (CID 59261800) is 4-[[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-N,N-dimethylaniline is CN(C)c1ccc(CN2CCN(c3ccc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of 4-[[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-N,N-dimethylaniline?
The InChIKey is SLTLGNJLMVXCOQ-VWLOTQADSA-N. The full InChI is InChI=1S/C25H26Cl3N3/c1-29(2)22-10-3-18(4-11-22)16-30-13-14-31(24-12-9-21(27)15-23(24)28)25(17-30)19-5-7-20(26)8-6-19/h3-12,15,25H,13-14,16-17H2,1-2H3/t25-/m0/s1.
What are the key properties of 4-[[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-N,N-dimethylaniline?
4-[[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-N,N-dimethylaniline has a molecular weight of 474.86 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 59261800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).