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

C23H27N3O4 — CID 10431637

IUPAC1-cyclobutyl-1-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]-1-phenylpropan-2-one
SMILESO=C(CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)C(O)(c1ccccc1)C1CCC1
InChIInChI=1S/C23H27N3O4/c27-22(23(28,19-7-4-8-19)18-5-2-1-3-6-18)17-24-13-15-25(16-14-24)20-9-11-21(12-10-20)26(29)30/h1-3,5-6,9-12,19,28H,4,7-8,13-17H2
InChIKeyZBFNVZWXSUBRHO-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.97
Rot. Bonds7

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

1-cyclobutyl-1-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]-1-phenylpropan-2-one (PubChem CID 10431637) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 1-cyclobutyl-1-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]-1-phenylpropan-2-one.

Molecular Properties

Compound Name1-cyclobutyl-1-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]-1-phenylpropan-2-one
PubChem CID10431637
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name1-cyclobutyl-1-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]-1-phenylpropan-2-one
SMILESO=C(CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)C(O)(c1ccccc1)C1CCC1
InChIInChI=1S/C23H27N3O4/c27-22(23(28,19-7-4-8-19)18-5-2-1-3-6-18)17-24-13-15-25(16-14-24)20-9-11-21(12-10-20)26(29)30/h1-3,5-6,9-12,19,28H,4,7-8,13-17H2
InChIKeyZBFNVZWXSUBRHO-UHFFFAOYSA-N
XLogP2.97
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-Cyclobutyl-1-hydroxy-1-phenyl-3-(4-phenylpiperazin-1-yl)propan-2-one
CID 10067361
1-Cyclobutyl-1-hydroxy-3-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one
CID 10320102
4-Hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]naphthalene-1,2-dione
CID 155544523
1-Cyclobutyl-1-hydroxy-3-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one;dihydrochloride
CID 20065179
1-Cyclobutyl-1-hydroxy-1-phenyl-3-(4-phenylpiperazin-1-yl)propan-2-one;dihydrochloride
CID 20065201
1-Cyclobutyl-1-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]-1-phenylpropan-2-one;dihydrochloride
CID 20065208
2-[4-(4-Nitrophenyl)piperazin-1-yl]-2-phenylacetic acid
CID 22499372
2,2,4,4-Tetramethyl-3-[4-(4-nitrophenyl)piperazin-1-yl]-1-phenylcyclobutan-1-ol
CID 54485841
(+/-)-4-(4-Nitrophenyl)-alpha-phenyl-1-piperazineacetic acid monohydrate
CID 67460742
1-Hydroxy-1-(2-nitrophenyl)-1-(4-phenylpiperazin-1-yl)propan-2-one
CID 67549690
1-[4-[4-Hydroxy-4-(4-nitrophenyl)piperidin-1-yl]phenyl]butan-1-one
CID 67760072
1-[4-[4-Hydroxy-4-(2-nitrophenyl)piperidin-1-yl]phenyl]butan-1-one
CID 67760129

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-1-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]-1-phenylpropan-2-one?
The IUPAC name of 1-cyclobutyl-1-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]-1-phenylpropan-2-one (CID 10431637) is 1-cyclobutyl-1-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]-1-phenylpropan-2-one.
What is the SMILES notation for 1-cyclobutyl-1-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]-1-phenylpropan-2-one?
The canonical SMILES for 1-cyclobutyl-1-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]-1-phenylpropan-2-one is O=C(CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)C(O)(c1ccccc1)C1CCC1.
What is the InChIKey of 1-cyclobutyl-1-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]-1-phenylpropan-2-one?
The InChIKey is ZBFNVZWXSUBRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c27-22(23(28,19-7-4-8-19)18-5-2-1-3-6-18)17-24-13-15-25(16-14-24)20-9-11-21(12-10-20)26(29)30/h1-3,5-6,9-12,19,28H,4,7-8,13-17H2.
What are the key properties of 1-cyclobutyl-1-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]-1-phenylpropan-2-one?
1-cyclobutyl-1-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]-1-phenylpropan-2-one has a molecular weight of 409.49 g/mol, XLogP of 2.97, 7 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)piperazin-1-yl]-1-phenylpropan-2-one is sourced from PubChem (CID 10431637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).