N-[(3,5-dichlorophenyl)methyl]-4-[4-(4-methylphenyl)piperazin-1-yl]aniline

C24H25Cl2N3 — CID 3061264

IUPACN-[(3,5-dichlorophenyl)methyl]-4-[4-(4-methylphenyl)piperazin-1-yl]aniline
SMILESCc1ccc(N2CCN(c3ccc(NCc4cc(Cl)cc(Cl)c4)cc3)CC2)cc1
InChIInChI=1S/C24H25Cl2N3/c1-18-2-6-23(7-3-18)28-10-12-29(13-11-28)24-8-4-22(5-9-24)27-17-19-14-20(25)16-21(26)15-19/h2-9,14-16,27H,10-13,17H2,1H3
InChIKeyKCGGCYATEQGXBO-UHFFFAOYSA-N
MW426.39 g/mol
LogP6.24
Rot. Bonds5

About N-[(3,5-dichlorophenyl)methyl]-4-[4-(4-methylphenyl)piperazin-1-yl]aniline

N-[(3,5-dichlorophenyl)methyl]-4-[4-(4-methylphenyl)piperazin-1-yl]aniline (PubChem CID 3061264) has the molecular formula C24H25Cl2N3 and a molecular weight of 426.39 g/mol. Its IUPAC name is N-[(3,5-dichlorophenyl)methyl]-4-[4-(4-methylphenyl)piperazin-1-yl]aniline.

Molecular Properties

Compound NameN-[(3,5-dichlorophenyl)methyl]-4-[4-(4-methylphenyl)piperazin-1-yl]aniline
PubChem CID3061264
Molecular FormulaC24H25Cl2N3
Molecular Weight426.39 g/mol
Exact Mass425.14
IUPAC NameN-[(3,5-dichlorophenyl)methyl]-4-[4-(4-methylphenyl)piperazin-1-yl]aniline
SMILESCc1ccc(N2CCN(c3ccc(NCc4cc(Cl)cc(Cl)c4)cc3)CC2)cc1
InChIInChI=1S/C24H25Cl2N3/c1-18-2-6-23(7-3-18)28-10-12-29(13-11-28)24-8-4-22(5-9-24)27-17-19-14-20(25)16-21(26)15-19/h2-9,14-16,27H,10-13,17H2,1H3
InChIKeyKCGGCYATEQGXBO-UHFFFAOYSA-N
XLogP6.24
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.39
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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 N-[(3,5-dichlorophenyl)methyl]-4-[4-(4-methylphenyl)piperazin-1-yl]aniline?
The IUPAC name of N-[(3,5-dichlorophenyl)methyl]-4-[4-(4-methylphenyl)piperazin-1-yl]aniline (CID 3061264) is N-[(3,5-dichlorophenyl)methyl]-4-[4-(4-methylphenyl)piperazin-1-yl]aniline.
What is the SMILES notation for N-[(3,5-dichlorophenyl)methyl]-4-[4-(4-methylphenyl)piperazin-1-yl]aniline?
The canonical SMILES for N-[(3,5-dichlorophenyl)methyl]-4-[4-(4-methylphenyl)piperazin-1-yl]aniline is Cc1ccc(N2CCN(c3ccc(NCc4cc(Cl)cc(Cl)c4)cc3)CC2)cc1.
What is the InChIKey of N-[(3,5-dichlorophenyl)methyl]-4-[4-(4-methylphenyl)piperazin-1-yl]aniline?
The InChIKey is KCGGCYATEQGXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N3/c1-18-2-6-23(7-3-18)28-10-12-29(13-11-28)24-8-4-22(5-9-24)27-17-19-14-20(25)16-21(26)15-19/h2-9,14-16,27H,10-13,17H2,1H3.
What are the key properties of N-[(3,5-dichlorophenyl)methyl]-4-[4-(4-methylphenyl)piperazin-1-yl]aniline?
N-[(3,5-dichlorophenyl)methyl]-4-[4-(4-methylphenyl)piperazin-1-yl]aniline has a molecular weight of 426.39 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichlorophenyl)methyl]-4-[4-(4-methylphenyl)piperazin-1-yl]aniline is sourced from PubChem (CID 3061264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).