1,3-di(piperazin-1-yl)propan-2-ol;1-(oxiran-2-ylmethyl)piperazine;1-piperazin-1-ylbutan-2-ol

C26H56N8O3 — CID 159747938

IUPAC1,3-di(piperazin-1-yl)propan-2-ol;1-(oxiran-2-ylmethyl)piperazine;1-piperazin-1-ylbutan-2-ol
SMILESC1CN(CC2CO2)CCN1.CCC(O)CN1CCNCC1.OC(CN1CCNCC1)CN1CCNCC1
InChIInChI=1S/C11H24N4O.C8H18N2O.C7H14N2O/c16-11(9-14-5-1-12-2-6-14)10-15-7-3-13-4-8-15;1-2-8(11)7-10-5-3-9-4-6-10;1-3-9(4-2-8-1)5-7-6-10-7/h11-13,16H,1-10H2;8-9,11H,2-7H2,1H3;7-8H,1-6H2
InChIKeyNDHBUNCVYZIWAE-UHFFFAOYSA-N
MW528.79 g/mol
LogP-2.89
Rot. Bonds9

About 1,3-di(piperazin-1-yl)propan-2-ol;1-(oxiran-2-ylmethyl)piperazine;1-piperazin-1-ylbutan-2-ol

1,3-di(piperazin-1-yl)propan-2-ol;1-(oxiran-2-ylmethyl)piperazine;1-piperazin-1-ylbutan-2-ol (PubChem CID 159747938) has the molecular formula C26H56N8O3 and a molecular weight of 528.79 g/mol. Its IUPAC name is 1,3-di(piperazin-1-yl)propan-2-ol;1-(oxiran-2-ylmethyl)piperazine;1-piperazin-1-ylbutan-2-ol.

Molecular Properties

Compound Name1,3-di(piperazin-1-yl)propan-2-ol;1-(oxiran-2-ylmethyl)piperazine;1-piperazin-1-ylbutan-2-ol
PubChem CID159747938
Molecular FormulaC26H56N8O3
Molecular Weight528.79 g/mol
Exact Mass528.45
IUPAC Name1,3-di(piperazin-1-yl)propan-2-ol;1-(oxiran-2-ylmethyl)piperazine;1-piperazin-1-ylbutan-2-ol
SMILESC1CN(CC2CO2)CCN1.CCC(O)CN1CCNCC1.OC(CN1CCNCC1)CN1CCNCC1
InChIInChI=1S/C11H24N4O.C8H18N2O.C7H14N2O/c16-11(9-14-5-1-12-2-6-14)10-15-7-3-13-4-8-15;1-2-8(11)7-10-5-3-9-4-6-10;1-3-9(4-2-8-1)5-7-6-10-7/h11-13,16H,1-10H2;8-9,11H,2-7H2,1H3;7-8H,1-6H2
InChIKeyNDHBUNCVYZIWAE-UHFFFAOYSA-N
XLogP-2.89
TPSA114.07 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500528.79
LogP ≤ 5-2.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-di(piperazin-1-yl)propan-2-ol;1-(oxiran-2-ylmethyl)piperazine;1-piperazin-1-ylbutan-2-ol?
The IUPAC name of 1,3-di(piperazin-1-yl)propan-2-ol;1-(oxiran-2-ylmethyl)piperazine;1-piperazin-1-ylbutan-2-ol (CID 159747938) is 1,3-di(piperazin-1-yl)propan-2-ol;1-(oxiran-2-ylmethyl)piperazine;1-piperazin-1-ylbutan-2-ol.
What is the SMILES notation for 1,3-di(piperazin-1-yl)propan-2-ol;1-(oxiran-2-ylmethyl)piperazine;1-piperazin-1-ylbutan-2-ol?
The canonical SMILES for 1,3-di(piperazin-1-yl)propan-2-ol;1-(oxiran-2-ylmethyl)piperazine;1-piperazin-1-ylbutan-2-ol is C1CN(CC2CO2)CCN1.CCC(O)CN1CCNCC1.OC(CN1CCNCC1)CN1CCNCC1.
What is the InChIKey of 1,3-di(piperazin-1-yl)propan-2-ol;1-(oxiran-2-ylmethyl)piperazine;1-piperazin-1-ylbutan-2-ol?
The InChIKey is NDHBUNCVYZIWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N4O.C8H18N2O.C7H14N2O/c16-11(9-14-5-1-12-2-6-14)10-15-7-3-13-4-8-15;1-2-8(11)7-10-5-3-9-4-6-10;1-3-9(4-2-8-1)5-7-6-10-7/h11-13,16H,1-10H2;8-9,11H,2-7H2,1H3;7-8H,1-6H2.
What are the key properties of 1,3-di(piperazin-1-yl)propan-2-ol;1-(oxiran-2-ylmethyl)piperazine;1-piperazin-1-ylbutan-2-ol?
1,3-di(piperazin-1-yl)propan-2-ol;1-(oxiran-2-ylmethyl)piperazine;1-piperazin-1-ylbutan-2-ol has a molecular weight of 528.79 g/mol, XLogP of -2.89, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(piperazin-1-yl)propan-2-ol;1-(oxiran-2-ylmethyl)piperazine;1-piperazin-1-ylbutan-2-ol is sourced from PubChem (CID 159747938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).