1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone

C19H21N3O3 — CID 874059

IUPAC1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H21N3O3/c23-19(14-16-4-2-1-3-5-16)21-12-10-20(11-13-21)15-17-6-8-18(9-7-17)22(24)25/h1-9H,10-15H2
InChIKeyNWGRGRPUYOZPKB-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.48
Rot. Bonds5

About 1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone

1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone (PubChem CID 874059) has the molecular formula C19H21N3O3 and a molecular weight of 339.39 g/mol. Its IUPAC name is 1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone
PubChem CID874059
Molecular FormulaC19H21N3O3
Molecular Weight339.39 g/mol
Exact Mass339.16
IUPAC Name1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H21N3O3/c23-19(14-16-4-2-1-3-5-16)21-12-10-20(11-13-21)15-17-6-8-18(9-7-17)22(24)25/h1-9H,10-15H2
InChIKeyNWGRGRPUYOZPKB-UHFFFAOYSA-N
XLogP2.48
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-hydroxyethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 43390899
1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 21241521
1-[4-(cyclopropylmethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 126799978
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid
CID 17366525
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-nitrobenzamide
CID 7964592
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-nitrophenyl)benzenesulfonamide
CID 2899810
2-(4-nitrophenyl)-1-piperidin-1-ylethanone
CID 3594276
1-(4-benzylpiperazin-1-yl)-3-nitropropan-1-one
CID 56666107
2-(4-nitrophenyl)-1-piperazin-1-ylethanone;hydrochloride
CID 119402554
1-morpholin-4-yl-2-(4-nitrophenyl)ethanone
CID 5170165
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 26756582

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone (CID 874059) is 1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone?
The InChIKey is NWGRGRPUYOZPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c23-19(14-16-4-2-1-3-5-16)21-12-10-20(11-13-21)15-17-6-8-18(9-7-17)22(24)25/h1-9H,10-15H2.
What are the key properties of 1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone?
1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone has a molecular weight of 339.39 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 874059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).