1-[4-[4-hydroxy-4-(2-nitrophenyl)piperidin-1-yl]phenyl]butan-1-one

C21H24N2O4 — CID 67760129

IUPAC1-[4-[4-hydroxy-4-(2-nitrophenyl)piperidin-1-yl]phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(N2CCC(O)(c3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C21H24N2O4/c1-2-5-20(24)16-8-10-17(11-9-16)22-14-12-21(25,13-15-22)18-6-3-4-7-19(18)23(26)27/h3-4,6-11,25H,2,5,12-15H2,1H3
InChIKeyAQZCTOQGTZYTQK-UHFFFAOYSA-N
MW368.43 g/mol
LogP4.07
Rot. Bonds6

About 1-[4-[4-hydroxy-4-(2-nitrophenyl)piperidin-1-yl]phenyl]butan-1-one

1-[4-[4-hydroxy-4-(2-nitrophenyl)piperidin-1-yl]phenyl]butan-1-one (PubChem CID 67760129) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 1-[4-[4-hydroxy-4-(2-nitrophenyl)piperidin-1-yl]phenyl]butan-1-one.

Molecular Properties

Compound Name1-[4-[4-hydroxy-4-(2-nitrophenyl)piperidin-1-yl]phenyl]butan-1-one
PubChem CID67760129
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name1-[4-[4-hydroxy-4-(2-nitrophenyl)piperidin-1-yl]phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(N2CCC(O)(c3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C21H24N2O4/c1-2-5-20(24)16-8-10-17(11-9-16)22-14-12-21(25,13-15-22)18-6-3-4-7-19(18)23(26)27/h3-4,6-11,25H,2,5,12-15H2,1H3
InChIKeyAQZCTOQGTZYTQK-UHFFFAOYSA-N
XLogP4.07
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.07
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-hydroxy-4-(2-nitrophenyl)piperidin-1-yl]phenyl]butan-1-one?
The IUPAC name of 1-[4-[4-hydroxy-4-(2-nitrophenyl)piperidin-1-yl]phenyl]butan-1-one (CID 67760129) is 1-[4-[4-hydroxy-4-(2-nitrophenyl)piperidin-1-yl]phenyl]butan-1-one.
What is the SMILES notation for 1-[4-[4-hydroxy-4-(2-nitrophenyl)piperidin-1-yl]phenyl]butan-1-one?
The canonical SMILES for 1-[4-[4-hydroxy-4-(2-nitrophenyl)piperidin-1-yl]phenyl]butan-1-one is CCCC(=O)c1ccc(N2CCC(O)(c3ccccc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 1-[4-[4-hydroxy-4-(2-nitrophenyl)piperidin-1-yl]phenyl]butan-1-one?
The InChIKey is AQZCTOQGTZYTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-2-5-20(24)16-8-10-17(11-9-16)22-14-12-21(25,13-15-22)18-6-3-4-7-19(18)23(26)27/h3-4,6-11,25H,2,5,12-15H2,1H3.
What are the key properties of 1-[4-[4-hydroxy-4-(2-nitrophenyl)piperidin-1-yl]phenyl]butan-1-one?
1-[4-[4-hydroxy-4-(2-nitrophenyl)piperidin-1-yl]phenyl]butan-1-one has a molecular weight of 368.43 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-hydroxy-4-(2-nitrophenyl)piperidin-1-yl]phenyl]butan-1-one is sourced from PubChem (CID 67760129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).