2-(4-benzylpiperidin-1-yl)-1-(4-nitrophenyl)propane-1,3-diol

C21H26N2O4 — CID 22449929

IUPAC2-(4-benzylpiperidin-1-yl)-1-(4-nitrophenyl)propane-1,3-diol
SMILESO=[N+]([O-])c1ccc(C(O)C(CO)N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H26N2O4/c24-15-20(21(25)18-6-8-19(9-7-18)23(26)27)22-12-10-17(11-13-22)14-16-4-2-1-3-5-16/h1-9,17,20-21,24-25H,10-15H2
InChIKeyMBPREFWBSPJXBF-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.94
Rot. Bonds7

About 2-(4-benzylpiperidin-1-yl)-1-(4-nitrophenyl)propane-1,3-diol

2-(4-benzylpiperidin-1-yl)-1-(4-nitrophenyl)propane-1,3-diol (PubChem CID 22449929) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-1-(4-nitrophenyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-1-(4-nitrophenyl)propane-1,3-diol
PubChem CID22449929
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name2-(4-benzylpiperidin-1-yl)-1-(4-nitrophenyl)propane-1,3-diol
SMILESO=[N+]([O-])c1ccc(C(O)C(CO)N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H26N2O4/c24-15-20(21(25)18-6-8-19(9-7-18)23(26)27)22-12-10-17(11-13-22)14-16-4-2-1-3-5-16/h1-9,17,20-21,24-25H,10-15H2
InChIKeyMBPREFWBSPJXBF-UHFFFAOYSA-N
XLogP2.94
TPSA86.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

(RS)-Nifenalol
CID 6317
Chloramphenicol base
CID 69745
2-Amino-1-(4-nitrophenyl)-1,3-propanediol
CID 92743
(1S,2S)-2-Amino-1-(4-nitrophenyl)-1,3-propanediol
CID 224171
Benzenemethanol, alpha-(((1-methylethyl)amino)methyl)-4-nitro-, monohydrochloride
CID 6316
2-[1-(1-Adamantyl)ethylamino]-1-(4-nitrophenyl)ethanol
CID 2842484
2-(4-Benzylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
CID 2877382
1-p-Aminophenyl-2-(4-benzyl-piperidin-1-yl)-propan-1-ol
CID 22449936
2-[1-(4-Nitrophenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 44522705
2-Morpholin-4-yl-1-(4-nitrophenyl)ethanol
CID 4061457
4-Nitro-alpha-(nitromethyl)benzenemethanol
CID 10867584
2-Benzylamino-1-(4-nitro-phenyl)-ethanol
CID 2735476

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-1-(4-nitrophenyl)propane-1,3-diol?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-1-(4-nitrophenyl)propane-1,3-diol (CID 22449929) is 2-(4-benzylpiperidin-1-yl)-1-(4-nitrophenyl)propane-1,3-diol.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-1-(4-nitrophenyl)propane-1,3-diol?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-1-(4-nitrophenyl)propane-1,3-diol is O=[N+]([O-])c1ccc(C(O)C(CO)N2CCC(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-1-(4-nitrophenyl)propane-1,3-diol?
The InChIKey is MBPREFWBSPJXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c24-15-20(21(25)18-6-8-19(9-7-18)23(26)27)22-12-10-17(11-13-22)14-16-4-2-1-3-5-16/h1-9,17,20-21,24-25H,10-15H2.
What are the key properties of 2-(4-benzylpiperidin-1-yl)-1-(4-nitrophenyl)propane-1,3-diol?
2-(4-benzylpiperidin-1-yl)-1-(4-nitrophenyl)propane-1,3-diol has a molecular weight of 370.45 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-yl)-1-(4-nitrophenyl)propane-1,3-diol is sourced from PubChem (CID 22449929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).