1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one

C20H23N3O3 — CID 99247163

IUPAC1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCN(Cc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H23N3O3/c24-20(11-10-17-6-2-1-3-7-17)22-14-12-21(13-15-22)16-18-8-4-5-9-19(18)23(25)26/h1-9H,10-16H2
InChIKeyPREPIFKZJWIVPZ-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.87
Rot. Bonds6

About 1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one

1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one (PubChem CID 99247163) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one
PubChem CID99247163
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCN(Cc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H23N3O3/c24-20(11-10-17-6-2-1-3-7-17)22-14-12-21(13-15-22)16-18-8-4-5-9-19(18)23(25)26/h1-9H,10-16H2
InChIKeyPREPIFKZJWIVPZ-UHFFFAOYSA-N
XLogP2.87
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.87
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-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid
CID 17366525
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 27799061
1-(4-benzylpiperazin-1-yl)-3-nitropropan-1-one
CID 56666107
2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62822748
2-(4-methylphenoxy)-1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]ethanone
CID 1364849
(2,6-dichlorophenyl)-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 169448150
3-phenyl-1-[4-(quinolin-8-ylmethyl)piperazin-1-yl]propan-1-one
CID 51336494
1-(1-benzylpiperidin-4-yl)-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid
CID 90483557
1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 3450780
methyl 4-[(2-nitrophenyl)methyl]piperazine-1-carbodithioate
CID 19388496
1-(4-benzyl-1,4-diazepan-1-yl)-3-(2-nitroanilino)propan-1-one
CID 51337320
2-(2-nitrophenyl)-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 30463157

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one (CID 99247163) is 1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one is O=C(CCc1ccccc1)N1CCN(Cc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one?
The InChIKey is PREPIFKZJWIVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c24-20(11-10-17-6-2-1-3-7-17)22-14-12-21(13-15-22)16-18-8-4-5-9-19(18)23(25)26/h1-9H,10-16H2.
What are the key properties of 1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one?
1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one has a molecular weight of 353.42 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 99247163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).