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

C16H23N3O3 — CID 773331

IUPAC3-methyl-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H23N3O3/c1-13(2)10-16(20)18-8-6-17(7-9-18)12-14-4-3-5-15(11-14)19(21)22/h3-5,11,13H,6-10,12H2,1-2H3
InChIKeyXZSBDUSINWPOSM-UHFFFAOYSA-N
MW305.38 g/mol
LogP2.29
Rot. Bonds5

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

3-methyl-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]butan-1-one (PubChem CID 773331) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is 3-methyl-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]butan-1-one
PubChem CID773331
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name3-methyl-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H23N3O3/c1-13(2)10-16(20)18-8-6-17(7-9-18)12-14-4-3-5-15(11-14)19(21)22/h3-5,11,13H,6-10,12H2,1-2H3
InChIKeyXZSBDUSINWPOSM-UHFFFAOYSA-N
XLogP2.29
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.29
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

N-Methyl-2-(3-nitro-phenyl)-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide
CID 10316899
(4-Nitrophenyl)[4-(propan-2-yl)piperazin-1-yl]methanone
CID 764416
1-[4-(4-Nitrophenyl)piperazin-1-yl]-2-phenylethanone
CID 2837888
N-methyl-N-(2-{1-[(3-nitrophenyl)methyl]piperidin-4-yl}ethyl)benzamide hydrochloride
CID 14553632
1-[(3-Nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine
CID 947372
1-[2-(3-Nitro-phenyl)-ethyl]-4-(3-phenyl-propyl)-piperazine
CID 10338172
(4-Benzylpiperazin-1-yl)(3-nitrophenyl)methanone
CID 703911
(4-Methyl-3-nitrophenyl)(4-methylpiperazin-1-yl)methanone
CID 762145
4-(3-Nitro-benzoyl)-piperazine-1-carbaldehyde
CID 774429
1-[4-(2,3-Dimethylphenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 1344401
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 1371459
(3-nitrophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 1376890

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]butan-1-one (CID 773331) is 3-methyl-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]butan-1-one is CC(C)CC(=O)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 3-methyl-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]butan-1-one?
The InChIKey is XZSBDUSINWPOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-13(2)10-16(20)18-8-6-17(7-9-18)12-14-4-3-5-15(11-14)19(21)22/h3-5,11,13H,6-10,12H2,1-2H3.
What are the key properties of 3-methyl-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]butan-1-one?
3-methyl-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]butan-1-one has a molecular weight of 305.38 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 773331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).