3-methyl-1-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]butan-1-one

C23H30N4O3 — CID 2942047

IUPAC3-methyl-1-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCN(c2ccc([N+](=O)[O-])c(NC(C)c3ccccc3)c2)CC1
InChIInChI=1S/C23H30N4O3/c1-17(2)15-23(28)26-13-11-25(12-14-26)20-9-10-22(27(29)30)21(16-20)24-18(3)19-7-5-4-6-8-19/h4-10,16-18,24H,11-15H2,1-3H3
InChIKeySXXZOEIIAUFTSI-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.46
Rot. Bonds7

About 3-methyl-1-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]butan-1-one

3-methyl-1-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]butan-1-one (PubChem CID 2942047) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-methyl-1-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]butan-1-one
PubChem CID2942047
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name3-methyl-1-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCN(c2ccc([N+](=O)[O-])c(NC(C)c3ccccc3)c2)CC1
InChIInChI=1S/C23H30N4O3/c1-17(2)15-23(28)26-13-11-25(12-14-26)20-9-10-22(27(29)30)21(16-20)24-18(3)19-7-5-4-6-8-19/h4-10,16-18,24H,11-15H2,1-3H3
InChIKeySXXZOEIIAUFTSI-UHFFFAOYSA-N
XLogP4.46
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.46
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 3-methyl-1-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]butan-1-one (CID 2942047) is 3-methyl-1-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]butan-1-one is CC(C)CC(=O)N1CCN(c2ccc([N+](=O)[O-])c(NC(C)c3ccccc3)c2)CC1.
What is the InChIKey of 3-methyl-1-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]butan-1-one?
The InChIKey is SXXZOEIIAUFTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-17(2)15-23(28)26-13-11-25(12-14-26)20-9-10-22(27(29)30)21(16-20)24-18(3)19-7-5-4-6-8-19/h4-10,16-18,24H,11-15H2,1-3H3.
What are the key properties of 3-methyl-1-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]butan-1-one?
3-methyl-1-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]butan-1-one has a molecular weight of 410.52 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 2942047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).