1-[4-[2-hydroxy-3-(2-nitrophenoxy)propyl]piperazin-1-yl]-3-(2-nitrophenoxy)propan-2-ol

C22H28N4O8 — CID 3132047

IUPAC1-[4-[2-hydroxy-3-(2-nitrophenoxy)propyl]piperazin-1-yl]-3-(2-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1ccccc1OCC(O)CN1CCN(CC(O)COc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H28N4O8/c27-17(15-33-21-7-3-1-5-19(21)25(29)30)13-23-9-11-24(12-10-23)14-18(28)16-34-22-8-4-2-6-20(22)26(31)32/h1-8,17-18,27-28H,9-16H2
InChIKeyDPWGGMXCBQTUOT-UHFFFAOYSA-N
MW476.49 g/mol
LogP1.30
Rot. Bonds12

About 1-[4-[2-hydroxy-3-(2-nitrophenoxy)propyl]piperazin-1-yl]-3-(2-nitrophenoxy)propan-2-ol

1-[4-[2-hydroxy-3-(2-nitrophenoxy)propyl]piperazin-1-yl]-3-(2-nitrophenoxy)propan-2-ol (PubChem CID 3132047) has the molecular formula C22H28N4O8 and a molecular weight of 476.49 g/mol. Its IUPAC name is 1-[4-[2-hydroxy-3-(2-nitrophenoxy)propyl]piperazin-1-yl]-3-(2-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[4-[2-hydroxy-3-(2-nitrophenoxy)propyl]piperazin-1-yl]-3-(2-nitrophenoxy)propan-2-ol
PubChem CID3132047
Molecular FormulaC22H28N4O8
Molecular Weight476.49 g/mol
Exact Mass476.19
IUPAC Name1-[4-[2-hydroxy-3-(2-nitrophenoxy)propyl]piperazin-1-yl]-3-(2-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1ccccc1OCC(O)CN1CCN(CC(O)COc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H28N4O8/c27-17(15-33-21-7-3-1-5-19(21)25(29)30)13-23-9-11-24(12-10-23)14-18(28)16-34-22-8-4-2-6-20(22)26(31)32/h1-8,17-18,27-28H,9-16H2
InChIKeyDPWGGMXCBQTUOT-UHFFFAOYSA-N
XLogP1.30
TPSA151.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-hydroxy-3-(2-nitrophenoxy)propyl]piperazin-1-yl]-3-(2-nitrophenoxy)propan-2-ol?
The IUPAC name of 1-[4-[2-hydroxy-3-(2-nitrophenoxy)propyl]piperazin-1-yl]-3-(2-nitrophenoxy)propan-2-ol (CID 3132047) is 1-[4-[2-hydroxy-3-(2-nitrophenoxy)propyl]piperazin-1-yl]-3-(2-nitrophenoxy)propan-2-ol.
What is the SMILES notation for 1-[4-[2-hydroxy-3-(2-nitrophenoxy)propyl]piperazin-1-yl]-3-(2-nitrophenoxy)propan-2-ol?
The canonical SMILES for 1-[4-[2-hydroxy-3-(2-nitrophenoxy)propyl]piperazin-1-yl]-3-(2-nitrophenoxy)propan-2-ol is O=[N+]([O-])c1ccccc1OCC(O)CN1CCN(CC(O)COc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-[2-hydroxy-3-(2-nitrophenoxy)propyl]piperazin-1-yl]-3-(2-nitrophenoxy)propan-2-ol?
The InChIKey is DPWGGMXCBQTUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O8/c27-17(15-33-21-7-3-1-5-19(21)25(29)30)13-23-9-11-24(12-10-23)14-18(28)16-34-22-8-4-2-6-20(22)26(31)32/h1-8,17-18,27-28H,9-16H2.
What are the key properties of 1-[4-[2-hydroxy-3-(2-nitrophenoxy)propyl]piperazin-1-yl]-3-(2-nitrophenoxy)propan-2-ol?
1-[4-[2-hydroxy-3-(2-nitrophenoxy)propyl]piperazin-1-yl]-3-(2-nitrophenoxy)propan-2-ol has a molecular weight of 476.49 g/mol, XLogP of 1.30, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-hydroxy-3-(2-nitrophenoxy)propyl]piperazin-1-yl]-3-(2-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 3132047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).