2-(hydroxymethyl)-1-[[4-[[2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methyl]piperidin-4-ol

C24H32N4O5 — CID 162439281

IUPAC2-(hydroxymethyl)-1-[[4-[[2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methyl]piperidin-4-ol
SMILESO=[N+]([O-])c1cc(CN2CCCO2)ccc1NCc1ccc(CN2CCC(O)CC2CO)cc1
InChIInChI=1S/C24H32N4O5/c29-17-21-13-22(30)8-10-26(21)15-19-4-2-18(3-5-19)14-25-23-7-6-20(12-24(23)28(31)32)16-27-9-1-11-33-27/h2-7,12,21-22,25,29-30H,1,8-11,13-17H2
InChIKeyBWOQCXKOAYKPFX-UHFFFAOYSA-N
MW456.54 g/mol
LogP2.66
Rot. Bonds9

About 2-(hydroxymethyl)-1-[[4-[[2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methyl]piperidin-4-ol

2-(hydroxymethyl)-1-[[4-[[2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methyl]piperidin-4-ol (PubChem CID 162439281) has the molecular formula C24H32N4O5 and a molecular weight of 456.54 g/mol. Its IUPAC name is 2-(hydroxymethyl)-1-[[4-[[2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name2-(hydroxymethyl)-1-[[4-[[2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methyl]piperidin-4-ol
PubChem CID162439281
Molecular FormulaC24H32N4O5
Molecular Weight456.54 g/mol
Exact Mass456.24
IUPAC Name2-(hydroxymethyl)-1-[[4-[[2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methyl]piperidin-4-ol
SMILESO=[N+]([O-])c1cc(CN2CCCO2)ccc1NCc1ccc(CN2CCC(O)CC2CO)cc1
InChIInChI=1S/C24H32N4O5/c29-17-21-13-22(30)8-10-26(21)15-19-4-2-18(3-5-19)14-25-23-7-6-20(12-24(23)28(31)32)16-27-9-1-11-33-27/h2-7,12,21-22,25,29-30H,1,8-11,13-17H2
InChIKeyBWOQCXKOAYKPFX-UHFFFAOYSA-N
XLogP2.66
TPSA111.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 2-(hydroxymethyl)-1-[[4-[[2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methyl]piperidin-4-ol?
The IUPAC name of 2-(hydroxymethyl)-1-[[4-[[2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methyl]piperidin-4-ol (CID 162439281) is 2-(hydroxymethyl)-1-[[4-[[2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methyl]piperidin-4-ol.
What is the SMILES notation for 2-(hydroxymethyl)-1-[[4-[[2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methyl]piperidin-4-ol?
The canonical SMILES for 2-(hydroxymethyl)-1-[[4-[[2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methyl]piperidin-4-ol is O=[N+]([O-])c1cc(CN2CCCO2)ccc1NCc1ccc(CN2CCC(O)CC2CO)cc1.
What is the InChIKey of 2-(hydroxymethyl)-1-[[4-[[2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methyl]piperidin-4-ol?
The InChIKey is BWOQCXKOAYKPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O5/c29-17-21-13-22(30)8-10-26(21)15-19-4-2-18(3-5-19)14-25-23-7-6-20(12-24(23)28(31)32)16-27-9-1-11-33-27/h2-7,12,21-22,25,29-30H,1,8-11,13-17H2.
What are the key properties of 2-(hydroxymethyl)-1-[[4-[[2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methyl]piperidin-4-ol?
2-(hydroxymethyl)-1-[[4-[[2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methyl]piperidin-4-ol has a molecular weight of 456.54 g/mol, XLogP of 2.66, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-1-[[4-[[2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methyl]piperidin-4-ol is sourced from PubChem (CID 162439281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).