1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-(2-nitrophenoxy)ethanone

C20H22N2O5 — CID 46511032

IUPAC1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-(2-nitrophenoxy)ethanone
SMILESO=C(COc1ccccc1[N+](=O)[O-])N1CCC(C(O)c2ccccc2)CC1
InChIInChI=1S/C20H22N2O5/c23-19(14-27-18-9-5-4-8-17(18)22(25)26)21-12-10-16(11-13-21)20(24)15-6-2-1-3-7-15/h1-9,16,20,24H,10-14H2
InChIKeyVDZYPPZQWVMMOT-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.95
Rot. Bonds6

About 1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-(2-nitrophenoxy)ethanone

1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-(2-nitrophenoxy)ethanone (PubChem CID 46511032) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is 1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-(2-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-(2-nitrophenoxy)ethanone
PubChem CID46511032
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-(2-nitrophenoxy)ethanone
SMILESO=C(COc1ccccc1[N+](=O)[O-])N1CCC(C(O)c2ccccc2)CC1
InChIInChI=1S/C20H22N2O5/c23-19(14-27-18-9-5-4-8-17(18)22(25)26)21-12-10-16(11-13-21)20(24)15-6-2-1-3-7-15/h1-9,16,20,24H,10-14H2
InChIKeyVDZYPPZQWVMMOT-UHFFFAOYSA-N
XLogP2.95
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.95
H-Bond Donors ≤ 51
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'}

Analyze 1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-(2-nitrophenoxy)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-tert-butylphenoxy)-1-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 31059122
1-[4-(methylamino)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone;hydrochloride
CID 119561422
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 31611260
1-(4-cyclopentylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone
CID 134020517
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 38390679
2-(2,4-dimethylphenoxy)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 134023893
2-ethoxy-1-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 95763117
2-(2,6-dimethylphenoxy)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 46445731
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 119662771
3-hydroxy-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one
CID 142479909
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-nitrophenoxy)propan-1-one
CID 119519199
[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 31058739

Frequently Asked Questions

What is the IUPAC name of 1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-(2-nitrophenoxy)ethanone?
The IUPAC name of 1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-(2-nitrophenoxy)ethanone (CID 46511032) is 1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-(2-nitrophenoxy)ethanone.
What is the SMILES notation for 1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-(2-nitrophenoxy)ethanone?
The canonical SMILES for 1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-(2-nitrophenoxy)ethanone is O=C(COc1ccccc1[N+](=O)[O-])N1CCC(C(O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-(2-nitrophenoxy)ethanone?
The InChIKey is VDZYPPZQWVMMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c23-19(14-27-18-9-5-4-8-17(18)22(25)26)21-12-10-16(11-13-21)20(24)15-6-2-1-3-7-15/h1-9,16,20,24H,10-14H2.
What are the key properties of 1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-(2-nitrophenoxy)ethanone?
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-(2-nitrophenoxy)ethanone has a molecular weight of 370.41 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-(2-nitrophenoxy)ethanone is sourced from PubChem (CID 46511032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).