1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-2-phenylethanone

C26H28N4O3 — CID 4240508

IUPAC1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(NCCc3ccccc3)c2)CC1
InChIInChI=1S/C26H28N4O3/c31-26(19-22-9-5-2-6-10-22)29-17-15-28(16-18-29)23-11-12-25(30(32)33)24(20-23)27-14-13-21-7-3-1-4-8-21/h1-12,20,27H,13-19H2
InChIKeyMLGHBDYMBPDSRT-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.14
Rot. Bonds8

About 1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-2-phenylethanone

1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-2-phenylethanone (PubChem CID 4240508) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-2-phenylethanone
PubChem CID4240508
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(NCCc3ccccc3)c2)CC1
InChIInChI=1S/C26H28N4O3/c31-26(19-22-9-5-2-6-10-22)29-17-15-28(16-18-29)23-11-12-25(30(32)33)24(20-23)27-14-13-21-7-3-1-4-8-21/h1-12,20,27H,13-19H2
InChIKeyMLGHBDYMBPDSRT-UHFFFAOYSA-N
XLogP4.14
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.14
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]-3-phenylprop-2-en-1-one
CID 2905888
2-methyl-1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]propan-1-one
CID 2916761
[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-phenylmethanone
CID 2906218
naphthalen-1-yl-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]methanone
CID 2933750
1-[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-2-phenoxyethanone
CID 2924948
[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-phenylmethanone
CID 2973637
[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
5-[4-(benzenesulfonyl)piperazin-1-yl]-N-benzyl-2-nitroaniline
CID 2904921
1-[4-[4-nitro-3-[[(1R)-1-phenylethyl]amino]phenyl]piperazin-1-yl]propan-1-one
CID 7124481
[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone
CID 3492733
4-[[4-[3-(benzylamino)-4-nitrophenyl]piperazine-1-carbothioyl]amino]-2-chlorobenzoic acid
CID 177332693

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-2-phenylethanone (CID 4240508) is 1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(NCCc3ccccc3)c2)CC1.
What is the InChIKey of 1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-2-phenylethanone?
The InChIKey is MLGHBDYMBPDSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c31-26(19-22-9-5-2-6-10-22)29-17-15-28(16-18-29)23-11-12-25(30(32)33)24(20-23)27-14-13-21-7-3-1-4-8-21/h1-12,20,27H,13-19H2.
What are the key properties of 1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-2-phenylethanone?
1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-2-phenylethanone has a molecular weight of 444.54 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 4240508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).