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

C22H28N4O3 — CID 4222113

IUPAC2-methyl-1-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCN(c2ccc([N+](=O)[O-])c(NC(C)c3ccccc3)c2)CC1
InChIInChI=1S/C22H28N4O3/c1-16(2)22(27)25-13-11-24(12-14-25)19-9-10-21(26(28)29)20(15-19)23-17(3)18-7-5-4-6-8-18/h4-10,15-17,23H,11-14H2,1-3H3
InChIKeyQYFDTSDZAAADIP-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.07
Rot. Bonds6

About 2-methyl-1-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]propan-1-one

2-methyl-1-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]propan-1-one (PubChem CID 4222113) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-methyl-1-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]propan-1-one
PubChem CID4222113
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name2-methyl-1-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCN(c2ccc([N+](=O)[O-])c(NC(C)c3ccccc3)c2)CC1
InChIInChI=1S/C22H28N4O3/c1-16(2)22(27)25-13-11-24(12-14-25)19-9-10-21(26(28)29)20(15-19)23-17(3)18-7-5-4-6-8-18/h4-10,15-17,23H,11-14H2,1-3H3
InChIKeyQYFDTSDZAAADIP-UHFFFAOYSA-N
XLogP4.07
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
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 2-methyl-1-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]propan-1-one (CID 4222113) is 2-methyl-1-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]propan-1-one is CC(C)C(=O)N1CCN(c2ccc([N+](=O)[O-])c(NC(C)c3ccccc3)c2)CC1.
What is the InChIKey of 2-methyl-1-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]propan-1-one?
The InChIKey is QYFDTSDZAAADIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-16(2)22(27)25-13-11-24(12-14-25)19-9-10-21(26(28)29)20(15-19)23-17(3)18-7-5-4-6-8-18/h4-10,15-17,23H,11-14H2,1-3H3.
What are the key properties of 2-methyl-1-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]propan-1-one?
2-methyl-1-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]propan-1-one has a molecular weight of 396.49 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 2-methyl-1-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 4222113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).