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

C14H19N3O3 — CID 5197218

IUPAC1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H19N3O3/c1-2-3-14(18)16-10-8-15(9-11-16)12-4-6-13(7-5-12)17(19)20/h4-7H,2-3,8-11H2,1H3
InChIKeyIMBQNROMPAHVQR-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.04
Rot. Bonds4

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

1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one (PubChem CID 5197218) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
PubChem CID5197218
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H19N3O3/c1-2-3-14(18)16-10-8-15(9-11-16)12-4-6-13(7-5-12)17(19)20/h4-7H,2-3,8-11H2,1H3
InChIKeyIMBQNROMPAHVQR-UHFFFAOYSA-N
XLogP2.04
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(4-nitrophenyl)piperazin-1-yl]undecan-1-one
CID 4640074
1-[4-(4-hexanoylpiperazin-1-yl)phenyl]-3-(4-nitrophenyl)urea
CID 5023525
4-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 79203278
1-[4-(4-nitrophenyl)piperazin-1-yl]-3-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]sulfanylpropan-1-one
CID 4166020
N-hydroxy-8-[4-(4-nitrophenyl)piperazin-1-yl]-8-oxooctanamide
CID 10215842
4-nitro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 3486849
3-(4-methylphenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 8922275
N,N-diethyl-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 2988792
2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]propanedioic acid
CID 68508509
1-[4-(4-fluorophenyl)piperazin-1-yl]-4-(4-nitroanilino)butan-1-one
CID 51210880
1-[4-(4-nitrophenyl)piperazin-1-yl]-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 47051177
ethyl 4-[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]piperazine-1-carboxylate
CID 8590983

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one (CID 5197218) is 1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one?
The InChIKey is IMBQNROMPAHVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-2-3-14(18)16-10-8-15(9-11-16)12-4-6-13(7-5-12)17(19)20/h4-7H,2-3,8-11H2,1H3.
What are the key properties of 1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one?
1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one has a molecular weight of 277.32 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 5197218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).