N-[2-[1,1-bis[2-(2-piperazin-1-ylethylamino)ethoxy]ethoxy]ethyl]-2-piperazin-1-ylethanamine

C26H57N9O3 — CID 67951215

IUPACN-[2-[1,1-bis[2-(2-piperazin-1-ylethylamino)ethoxy]ethoxy]ethyl]-2-piperazin-1-ylethanamine
SMILESCC(OCCNCCN1CCNCC1)(OCCNCCN1CCNCC1)OCCNCCN1CCNCC1
InChIInChI=1S/C26H57N9O3/c1-26(36-23-11-30-8-20-33-14-2-27-3-15-33,37-24-12-31-9-21-34-16-4-28-5-17-34)38-25-13-32-10-22-35-18-6-29-7-19-35/h27-32H,2-25H2,1H3
InChIKeyBBLKUNXJHABQAR-UHFFFAOYSA-N
MW543.80 g/mol
LogP-2.81
Rot. Bonds21

About N-[2-[1,1-bis[2-(2-piperazin-1-ylethylamino)ethoxy]ethoxy]ethyl]-2-piperazin-1-ylethanamine

N-[2-[1,1-bis[2-(2-piperazin-1-ylethylamino)ethoxy]ethoxy]ethyl]-2-piperazin-1-ylethanamine (PubChem CID 67951215) has the molecular formula C26H57N9O3 and a molecular weight of 543.80 g/mol. Its IUPAC name is N-[2-[1,1-bis[2-(2-piperazin-1-ylethylamino)ethoxy]ethoxy]ethyl]-2-piperazin-1-ylethanamine.

Molecular Properties

Compound NameN-[2-[1,1-bis[2-(2-piperazin-1-ylethylamino)ethoxy]ethoxy]ethyl]-2-piperazin-1-ylethanamine
PubChem CID67951215
Molecular FormulaC26H57N9O3
Molecular Weight543.80 g/mol
Exact Mass543.46
IUPAC NameN-[2-[1,1-bis[2-(2-piperazin-1-ylethylamino)ethoxy]ethoxy]ethyl]-2-piperazin-1-ylethanamine
SMILESCC(OCCNCCN1CCNCC1)(OCCNCCN1CCNCC1)OCCNCCN1CCNCC1
InChIInChI=1S/C26H57N9O3/c1-26(36-23-11-30-8-20-33-14-2-27-3-15-33,37-24-12-31-9-21-34-16-4-28-5-17-34)38-25-13-32-10-22-35-18-6-29-7-19-35/h27-32H,2-25H2,1H3
InChIKeyBBLKUNXJHABQAR-UHFFFAOYSA-N
XLogP-2.81
TPSA109.59 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500543.80
LogP ≤ 5-2.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1,1-bis[2-(2-piperazin-1-ylethylamino)ethoxy]ethoxy]ethyl]-2-piperazin-1-ylethanamine?
The IUPAC name of N-[2-[1,1-bis[2-(2-piperazin-1-ylethylamino)ethoxy]ethoxy]ethyl]-2-piperazin-1-ylethanamine (CID 67951215) is N-[2-[1,1-bis[2-(2-piperazin-1-ylethylamino)ethoxy]ethoxy]ethyl]-2-piperazin-1-ylethanamine.
What is the SMILES notation for N-[2-[1,1-bis[2-(2-piperazin-1-ylethylamino)ethoxy]ethoxy]ethyl]-2-piperazin-1-ylethanamine?
The canonical SMILES for N-[2-[1,1-bis[2-(2-piperazin-1-ylethylamino)ethoxy]ethoxy]ethyl]-2-piperazin-1-ylethanamine is CC(OCCNCCN1CCNCC1)(OCCNCCN1CCNCC1)OCCNCCN1CCNCC1.
What is the InChIKey of N-[2-[1,1-bis[2-(2-piperazin-1-ylethylamino)ethoxy]ethoxy]ethyl]-2-piperazin-1-ylethanamine?
The InChIKey is BBLKUNXJHABQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H57N9O3/c1-26(36-23-11-30-8-20-33-14-2-27-3-15-33,37-24-12-31-9-21-34-16-4-28-5-17-34)38-25-13-32-10-22-35-18-6-29-7-19-35/h27-32H,2-25H2,1H3.
What are the key properties of N-[2-[1,1-bis[2-(2-piperazin-1-ylethylamino)ethoxy]ethoxy]ethyl]-2-piperazin-1-ylethanamine?
N-[2-[1,1-bis[2-(2-piperazin-1-ylethylamino)ethoxy]ethoxy]ethyl]-2-piperazin-1-ylethanamine has a molecular weight of 543.80 g/mol, XLogP of -2.81, 21 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1,1-bis[2-(2-piperazin-1-ylethylamino)ethoxy]ethoxy]ethyl]-2-piperazin-1-ylethanamine is sourced from PubChem (CID 67951215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).