1-cyclobutyl-1-hydroxy-3-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one

C24H29N3O4 — CID 10320102

IUPAC1-cyclobutyl-1-hydroxy-3-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one
SMILESO=C(CN1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1)C(O)(c1ccccc1)C1CCC1
InChIInChI=1S/C24H29N3O4/c28-23(24(29,21-7-4-8-21)20-5-2-1-3-6-20)18-26-15-13-25(14-16-26)17-19-9-11-22(12-10-19)27(30)31/h1-3,5-6,9-12,21,29H,4,7-8,13-18H2
InChIKeyYCYUPHLMTJRTDF-UHFFFAOYSA-N
MW423.51 g/mol
LogP2.97
Rot. Bonds8

About 1-cyclobutyl-1-hydroxy-3-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one

1-cyclobutyl-1-hydroxy-3-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one (PubChem CID 10320102) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is 1-cyclobutyl-1-hydroxy-3-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one.

Molecular Properties

Compound Name1-cyclobutyl-1-hydroxy-3-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one
PubChem CID10320102
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name1-cyclobutyl-1-hydroxy-3-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one
SMILESO=C(CN1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1)C(O)(c1ccccc1)C1CCC1
InChIInChI=1S/C24H29N3O4/c28-23(24(29,21-7-4-8-21)20-5-2-1-3-6-20)18-26-15-13-25(14-16-26)17-19-9-11-22(12-10-19)27(30)31/h1-3,5-6,9-12,21,29H,4,7-8,13-18H2
InChIKeyYCYUPHLMTJRTDF-UHFFFAOYSA-N
XLogP2.97
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-cyclobutyl-1-hydroxy-3-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one?
The IUPAC name of 1-cyclobutyl-1-hydroxy-3-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one (CID 10320102) is 1-cyclobutyl-1-hydroxy-3-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one.
What is the SMILES notation for 1-cyclobutyl-1-hydroxy-3-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one?
The canonical SMILES for 1-cyclobutyl-1-hydroxy-3-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one is O=C(CN1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1)C(O)(c1ccccc1)C1CCC1.
What is the InChIKey of 1-cyclobutyl-1-hydroxy-3-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one?
The InChIKey is YCYUPHLMTJRTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c28-23(24(29,21-7-4-8-21)20-5-2-1-3-6-20)18-26-15-13-25(14-16-26)17-19-9-11-22(12-10-19)27(30)31/h1-3,5-6,9-12,21,29H,4,7-8,13-18H2.
What are the key properties of 1-cyclobutyl-1-hydroxy-3-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one?
1-cyclobutyl-1-hydroxy-3-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one has a molecular weight of 423.51 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-1-hydroxy-3-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one is sourced from PubChem (CID 10320102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).