2-[4-(2-chloroethyl)piperazin-1-yl]-4,6-bis(phenylmethoxy)-1,3,5-triazine

C23H26ClN5O2 — CID 71491082

IUPAC2-[4-(2-chloroethyl)piperazin-1-yl]-4,6-bis(phenylmethoxy)-1,3,5-triazine
SMILESClCCN1CCN(c2nc(OCc3ccccc3)nc(OCc3ccccc3)n2)CC1
InChIInChI=1S/C23H26ClN5O2/c24-11-12-28-13-15-29(16-14-28)21-25-22(30-17-19-7-3-1-4-8-19)27-23(26-21)31-18-20-9-5-2-6-10-20/h1-10H,11-18H2
InChIKeyRZOFNXJTRSUTJT-UHFFFAOYSA-N
MW439.95 g/mol
LogP3.39
Rot. Bonds9

About 2-[4-(2-chloroethyl)piperazin-1-yl]-4,6-bis(phenylmethoxy)-1,3,5-triazine

2-[4-(2-chloroethyl)piperazin-1-yl]-4,6-bis(phenylmethoxy)-1,3,5-triazine (PubChem CID 71491082) has the molecular formula C23H26ClN5O2 and a molecular weight of 439.95 g/mol. Its IUPAC name is 2-[4-(2-chloroethyl)piperazin-1-yl]-4,6-bis(phenylmethoxy)-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(2-chloroethyl)piperazin-1-yl]-4,6-bis(phenylmethoxy)-1,3,5-triazine
PubChem CID71491082
Molecular FormulaC23H26ClN5O2
Molecular Weight439.95 g/mol
Exact Mass439.18
IUPAC Name2-[4-(2-chloroethyl)piperazin-1-yl]-4,6-bis(phenylmethoxy)-1,3,5-triazine
SMILESClCCN1CCN(c2nc(OCc3ccccc3)nc(OCc3ccccc3)n2)CC1
InChIInChI=1S/C23H26ClN5O2/c24-11-12-28-13-15-29(16-14-28)21-25-22(30-17-19-7-3-1-4-8-19)27-23(26-21)31-18-20-9-5-2-6-10-20/h1-10H,11-18H2
InChIKeyRZOFNXJTRSUTJT-UHFFFAOYSA-N
XLogP3.39
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.95
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloroethyl)piperazin-1-yl]-4,6-bis(phenylmethoxy)-1,3,5-triazine?
The IUPAC name of 2-[4-(2-chloroethyl)piperazin-1-yl]-4,6-bis(phenylmethoxy)-1,3,5-triazine (CID 71491082) is 2-[4-(2-chloroethyl)piperazin-1-yl]-4,6-bis(phenylmethoxy)-1,3,5-triazine.
What is the SMILES notation for 2-[4-(2-chloroethyl)piperazin-1-yl]-4,6-bis(phenylmethoxy)-1,3,5-triazine?
The canonical SMILES for 2-[4-(2-chloroethyl)piperazin-1-yl]-4,6-bis(phenylmethoxy)-1,3,5-triazine is ClCCN1CCN(c2nc(OCc3ccccc3)nc(OCc3ccccc3)n2)CC1.
What is the InChIKey of 2-[4-(2-chloroethyl)piperazin-1-yl]-4,6-bis(phenylmethoxy)-1,3,5-triazine?
The InChIKey is RZOFNXJTRSUTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O2/c24-11-12-28-13-15-29(16-14-28)21-25-22(30-17-19-7-3-1-4-8-19)27-23(26-21)31-18-20-9-5-2-6-10-20/h1-10H,11-18H2.
What are the key properties of 2-[4-(2-chloroethyl)piperazin-1-yl]-4,6-bis(phenylmethoxy)-1,3,5-triazine?
2-[4-(2-chloroethyl)piperazin-1-yl]-4,6-bis(phenylmethoxy)-1,3,5-triazine has a molecular weight of 439.95 g/mol, XLogP of 3.39, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloroethyl)piperazin-1-yl]-4,6-bis(phenylmethoxy)-1,3,5-triazine is sourced from PubChem (CID 71491082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).