4-[1-(3,5-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-N-phenyl-1,3,5-triazin-2-amine

C23H26Cl2N6O — CID 177372250

IUPAC4-[1-(3,5-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-N-phenyl-1,3,5-triazin-2-amine
SMILESCCC(Oc1cc(Cl)cc(Cl)c1)c1nc(Nc2ccccc2)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C23H26Cl2N6O/c1-3-20(32-19-14-16(24)13-17(25)15-19)21-27-22(26-18-7-5-4-6-8-18)29-23(28-21)31-11-9-30(2)10-12-31/h4-8,13-15,20H,3,9-12H2,1-2H3,(H,26,27,28,29)
InChIKeyUSIILAWARKIXKM-UHFFFAOYSA-N
MW473.41 g/mol
LogP5.20
Rot. Bonds7

About 4-[1-(3,5-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-N-phenyl-1,3,5-triazin-2-amine

4-[1-(3,5-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-N-phenyl-1,3,5-triazin-2-amine (PubChem CID 177372250) has the molecular formula C23H26Cl2N6O and a molecular weight of 473.41 g/mol. Its IUPAC name is 4-[1-(3,5-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-N-phenyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[1-(3,5-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-N-phenyl-1,3,5-triazin-2-amine
PubChem CID177372250
Molecular FormulaC23H26Cl2N6O
Molecular Weight473.41 g/mol
Exact Mass472.15
IUPAC Name4-[1-(3,5-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-N-phenyl-1,3,5-triazin-2-amine
SMILESCCC(Oc1cc(Cl)cc(Cl)c1)c1nc(Nc2ccccc2)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C23H26Cl2N6O/c1-3-20(32-19-14-16(24)13-17(25)15-19)21-27-22(26-18-7-5-4-6-8-18)29-23(28-21)31-11-9-30(2)10-12-31/h4-8,13-15,20H,3,9-12H2,1-2H3,(H,26,27,28,29)
InChIKeyUSIILAWARKIXKM-UHFFFAOYSA-N
XLogP5.20
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.41
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,5-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-N-phenyl-1,3,5-triazin-2-amine?
The IUPAC name of 4-[1-(3,5-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-N-phenyl-1,3,5-triazin-2-amine (CID 177372250) is 4-[1-(3,5-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-N-phenyl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[1-(3,5-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-N-phenyl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[1-(3,5-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-N-phenyl-1,3,5-triazin-2-amine is CCC(Oc1cc(Cl)cc(Cl)c1)c1nc(Nc2ccccc2)nc(N2CCN(C)CC2)n1.
What is the InChIKey of 4-[1-(3,5-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-N-phenyl-1,3,5-triazin-2-amine?
The InChIKey is USIILAWARKIXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N6O/c1-3-20(32-19-14-16(24)13-17(25)15-19)21-27-22(26-18-7-5-4-6-8-18)29-23(28-21)31-11-9-30(2)10-12-31/h4-8,13-15,20H,3,9-12H2,1-2H3,(H,26,27,28,29).
What are the key properties of 4-[1-(3,5-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-N-phenyl-1,3,5-triazin-2-amine?
4-[1-(3,5-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-N-phenyl-1,3,5-triazin-2-amine has a molecular weight of 473.41 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,5-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-N-phenyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 177372250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).