1-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-nitrophenyl]ethanone

C19H20N2O4 — CID 36730016

IUPAC1-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCC(c3ccc(O)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O4/c1-13(22)16-4-7-18(19(12-16)21(24)25)20-10-8-15(9-11-20)14-2-5-17(23)6-3-14/h2-7,12,15,23H,8-11H2,1H3
InChIKeyJHZBXUVFPZVPBF-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.89
Rot. Bonds4

About 1-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-nitrophenyl]ethanone

1-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-nitrophenyl]ethanone (PubChem CID 36730016) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 1-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-nitrophenyl]ethanone
PubChem CID36730016
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name1-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCC(c3ccc(O)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O4/c1-13(22)16-4-7-18(19(12-16)21(24)25)20-10-8-15(9-11-20)14-2-5-17(23)6-3-14/h2-7,12,15,23H,8-11H2,1H3
InChIKeyJHZBXUVFPZVPBF-UHFFFAOYSA-N
XLogP3.89
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.89
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'}

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Related Compounds

4-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]phenol
CID 36730015
1-[3-nitro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]ethanone
CID 103703802
1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 43246167
1-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 26437045
1-[4-(4-benzoylpiperidin-1-yl)-3-nitrophenyl]ethanone
CID 2740758
[1-[1-(4-acetyl-2-nitrophenyl)piperidin-4-yl]-2-methylpropyl]carbamic acid
CID 174590845
1-[4-[4-(3-hydroxybenzoyl)piperazin-1-yl]-3-nitrophenyl]ethanone
CID 52855654
1-[3-nitro-4-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]phenyl]ethanone
CID 122139062
1-[4-(3-hydroxy-3-methylpiperidin-1-yl)-3-nitrophenyl]ethanone
CID 115871453
4-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 75425353
1-[4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrophenyl]ethanone
CID 79839438
1-[3-nitro-4-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]phenyl]ethanone
CID 133453177

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-nitrophenyl]ethanone (CID 36730016) is 1-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-nitrophenyl]ethanone is CC(=O)c1ccc(N2CCC(c3ccc(O)cc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-nitrophenyl]ethanone?
The InChIKey is JHZBXUVFPZVPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-13(22)16-4-7-18(19(12-16)21(24)25)20-10-8-15(9-11-20)14-2-5-17(23)6-3-14/h2-7,12,15,23H,8-11H2,1H3.
What are the key properties of 1-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-nitrophenyl]ethanone?
1-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-nitrophenyl]ethanone has a molecular weight of 340.38 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-nitrophenyl]ethanone is sourced from PubChem (CID 36730016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).