tert-butyl 3-[2-[2-[2-[4-(4,6-dichloro-1,3,5-triazin-2-yl)piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoate

C20H33Cl2N5O5 — CID 176892291

IUPACtert-butyl 3-[2-[2-[2-[4-(4,6-dichloro-1,3,5-triazin-2-yl)piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCOCCOCCN1CCN(c2nc(Cl)nc(Cl)n2)CC1
InChIInChI=1S/C20H33Cl2N5O5/c1-20(2,3)32-16(28)4-10-29-12-14-31-15-13-30-11-9-26-5-7-27(8-6-26)19-24-17(21)23-18(22)25-19/h4-15H2,1-3H3
InChIKeyCYXBMQXAQRRQKE-UHFFFAOYSA-N
MW494.42 g/mol
LogP2.08
Rot. Bonds13

About tert-butyl 3-[2-[2-[2-[4-(4,6-dichloro-1,3,5-triazin-2-yl)piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoate

tert-butyl 3-[2-[2-[2-[4-(4,6-dichloro-1,3,5-triazin-2-yl)piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 176892291) has the molecular formula C20H33Cl2N5O5 and a molecular weight of 494.42 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[2-[4-(4,6-dichloro-1,3,5-triazin-2-yl)piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[2-[2-[4-(4,6-dichloro-1,3,5-triazin-2-yl)piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID176892291
Molecular FormulaC20H33Cl2N5O5
Molecular Weight494.42 g/mol
Exact Mass493.19
IUPAC Nametert-butyl 3-[2-[2-[2-[4-(4,6-dichloro-1,3,5-triazin-2-yl)piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCOCCOCCN1CCN(c2nc(Cl)nc(Cl)n2)CC1
InChIInChI=1S/C20H33Cl2N5O5/c1-20(2,3)32-16(28)4-10-29-12-14-31-15-13-30-11-9-26-5-7-27(8-6-26)19-24-17(21)23-18(22)25-19/h4-15H2,1-3H3
InChIKeyCYXBMQXAQRRQKE-UHFFFAOYSA-N
XLogP2.08
TPSA99.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-[2-[4-(4,6-dichloro-1,3,5-triazin-2-yl)piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of tert-butyl 3-[2-[2-[2-[4-(4,6-dichloro-1,3,5-triazin-2-yl)piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoate (CID 176892291) is tert-butyl 3-[2-[2-[2-[4-(4,6-dichloro-1,3,5-triazin-2-yl)piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[2-[2-[4-(4,6-dichloro-1,3,5-triazin-2-yl)piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for tert-butyl 3-[2-[2-[2-[4-(4,6-dichloro-1,3,5-triazin-2-yl)piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoate is CC(C)(C)OC(=O)CCOCCOCCOCCN1CCN(c2nc(Cl)nc(Cl)n2)CC1.
What is the InChIKey of tert-butyl 3-[2-[2-[2-[4-(4,6-dichloro-1,3,5-triazin-2-yl)piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is CYXBMQXAQRRQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33Cl2N5O5/c1-20(2,3)32-16(28)4-10-29-12-14-31-15-13-30-11-9-26-5-7-27(8-6-26)19-24-17(21)23-18(22)25-19/h4-15H2,1-3H3.
What are the key properties of tert-butyl 3-[2-[2-[2-[4-(4,6-dichloro-1,3,5-triazin-2-yl)piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoate?
tert-butyl 3-[2-[2-[2-[4-(4,6-dichloro-1,3,5-triazin-2-yl)piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 494.42 g/mol, XLogP of 2.08, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[2-[2-[4-(4,6-dichloro-1,3,5-triazin-2-yl)piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 176892291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).