N-[(E)-benzylideneamino]-4-[4-(4-chlorophenyl)piperazin-1-yl]-6-piperazin-1-yl-1,3,5-triazin-2-amine

C24H28ClN9 — CID 11576555

IUPACN-[(E)-benzylideneamino]-4-[4-(4-chlorophenyl)piperazin-1-yl]-6-piperazin-1-yl-1,3,5-triazin-2-amine
SMILESClc1ccc(N2CCN(c3nc(N/N=C/c4ccccc4)nc(N4CCNCC4)n3)CC2)cc1
InChIInChI=1S/C24H28ClN9/c25-20-6-8-21(9-7-20)32-14-16-34(17-15-32)24-29-22(31-27-18-19-4-2-1-3-5-19)28-23(30-24)33-12-10-26-11-13-33/h1-9,18,26H,10-17H2,(H,28,29,30,31)/b27-18+
InChIKeyAFJVFCHSZHYLIA-OVVQPSECSA-N
MW478.00 g/mol
LogP2.71
Rot. Bonds6

About N-[(E)-benzylideneamino]-4-[4-(4-chlorophenyl)piperazin-1-yl]-6-piperazin-1-yl-1,3,5-triazin-2-amine

N-[(E)-benzylideneamino]-4-[4-(4-chlorophenyl)piperazin-1-yl]-6-piperazin-1-yl-1,3,5-triazin-2-amine (PubChem CID 11576555) has the molecular formula C24H28ClN9 and a molecular weight of 478.00 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-4-[4-(4-chlorophenyl)piperazin-1-yl]-6-piperazin-1-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-4-[4-(4-chlorophenyl)piperazin-1-yl]-6-piperazin-1-yl-1,3,5-triazin-2-amine
PubChem CID11576555
Molecular FormulaC24H28ClN9
Molecular Weight478.00 g/mol
Exact Mass477.22
IUPAC NameN-[(E)-benzylideneamino]-4-[4-(4-chlorophenyl)piperazin-1-yl]-6-piperazin-1-yl-1,3,5-triazin-2-amine
SMILESClc1ccc(N2CCN(c3nc(N/N=C/c4ccccc4)nc(N4CCNCC4)n3)CC2)cc1
InChIInChI=1S/C24H28ClN9/c25-20-6-8-21(9-7-20)32-14-16-34(17-15-32)24-29-22(31-27-18-19-4-2-1-3-5-19)28-23(30-24)33-12-10-26-11-13-33/h1-9,18,26H,10-17H2,(H,28,29,30,31)/b27-18+
InChIKeyAFJVFCHSZHYLIA-OVVQPSECSA-N
XLogP2.71
TPSA84.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.00
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-4-[4-(4-chlorophenyl)piperazin-1-yl]-6-piperazin-1-yl-1,3,5-triazin-2-amine?
The IUPAC name of N-[(E)-benzylideneamino]-4-[4-(4-chlorophenyl)piperazin-1-yl]-6-piperazin-1-yl-1,3,5-triazin-2-amine (CID 11576555) is N-[(E)-benzylideneamino]-4-[4-(4-chlorophenyl)piperazin-1-yl]-6-piperazin-1-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for N-[(E)-benzylideneamino]-4-[4-(4-chlorophenyl)piperazin-1-yl]-6-piperazin-1-yl-1,3,5-triazin-2-amine?
The canonical SMILES for N-[(E)-benzylideneamino]-4-[4-(4-chlorophenyl)piperazin-1-yl]-6-piperazin-1-yl-1,3,5-triazin-2-amine is Clc1ccc(N2CCN(c3nc(N/N=C/c4ccccc4)nc(N4CCNCC4)n3)CC2)cc1.
What is the InChIKey of N-[(E)-benzylideneamino]-4-[4-(4-chlorophenyl)piperazin-1-yl]-6-piperazin-1-yl-1,3,5-triazin-2-amine?
The InChIKey is AFJVFCHSZHYLIA-OVVQPSECSA-N. The full InChI is InChI=1S/C24H28ClN9/c25-20-6-8-21(9-7-20)32-14-16-34(17-15-32)24-29-22(31-27-18-19-4-2-1-3-5-19)28-23(30-24)33-12-10-26-11-13-33/h1-9,18,26H,10-17H2,(H,28,29,30,31)/b27-18+.
What are the key properties of N-[(E)-benzylideneamino]-4-[4-(4-chlorophenyl)piperazin-1-yl]-6-piperazin-1-yl-1,3,5-triazin-2-amine?
N-[(E)-benzylideneamino]-4-[4-(4-chlorophenyl)piperazin-1-yl]-6-piperazin-1-yl-1,3,5-triazin-2-amine has a molecular weight of 478.00 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-4-[4-(4-chlorophenyl)piperazin-1-yl]-6-piperazin-1-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 11576555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).