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

C22H28N4O3 — CID 2916761

IUPAC2-methyl-1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCCc3ccccc3)c2)CC1
InChIInChI=1S/C22H28N4O3/c1-17(2)22(27)25-14-12-24(13-15-25)19-8-9-21(26(28)29)20(16-19)23-11-10-18-6-4-3-5-7-18/h3-9,16-17,23H,10-15H2,1-2H3
InChIKeyYPVSRZDYTNUOOR-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.55
Rot. Bonds7

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

2-methyl-1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]propan-1-one (PubChem CID 2916761) 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-(2-phenylethylamino)phenyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]propan-1-one
PubChem CID2916761
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name2-methyl-1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCCc3ccccc3)c2)CC1
InChIInChI=1S/C22H28N4O3/c1-17(2)22(27)25-14-12-24(13-15-25)19-8-9-21(26(28)29)20(16-19)23-11-10-18-6-4-3-5-7-18/h3-9,16-17,23H,10-15H2,1-2H3
InChIKeyYPVSRZDYTNUOOR-UHFFFAOYSA-N
XLogP3.55
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.55
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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Related Compounds

1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-2-phenylethanone
CID 4240508
[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-phenylmethanone
CID 2906218
1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 2905888
naphthalen-1-yl-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]methanone
CID 2933750
[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-phenylmethanone
CID 2973637
1-[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-2-phenoxyethanone
CID 2924948
[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 2889329
[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 2902474
1-[4-[4-nitro-3-[[(1R)-1-phenylethyl]amino]phenyl]piperazin-1-yl]propan-1-one
CID 7124481
tert-butyl 4-[3-(butylamino)-4-nitrophenyl]piperazine-1-carboxylate
CID 154638087
[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone
CID 3492733
(4-ethylphenyl)-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]methanone
CID 2943108

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]propan-1-one (CID 2916761) is 2-methyl-1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]propan-1-one is CC(C)C(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCCc3ccccc3)c2)CC1.
What is the InChIKey of 2-methyl-1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]propan-1-one?
The InChIKey is YPVSRZDYTNUOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-17(2)22(27)25-14-12-24(13-15-25)19-8-9-21(26(28)29)20(16-19)23-11-10-18-6-4-3-5-7-18/h3-9,16-17,23H,10-15H2,1-2H3.
What are the key properties of 2-methyl-1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]propan-1-one?
2-methyl-1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]propan-1-one has a molecular weight of 396.49 g/mol, XLogP of 3.55, 7 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-(2-phenylethylamino)phenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 2916761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).