1-(4-benzylpiperazin-1-yl)-3-nitropropan-1-one

C14H19N3O3 — CID 56666107

IUPAC1-(4-benzylpiperazin-1-yl)-3-nitropropan-1-one
SMILESO=C(CC[N+](=O)[O-])N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C14H19N3O3/c18-14(6-7-17(19)20)16-10-8-15(9-11-16)12-13-4-2-1-3-5-13/h1-5H,6-12H2
InChIKeyUXQFTVQOTDHRLB-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.00
Rot. Bonds5

About 1-(4-benzylpiperazin-1-yl)-3-nitropropan-1-one

1-(4-benzylpiperazin-1-yl)-3-nitropropan-1-one (PubChem CID 56666107) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-3-nitropropan-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-3-nitropropan-1-one
PubChem CID56666107
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name1-(4-benzylpiperazin-1-yl)-3-nitropropan-1-one
SMILESO=C(CC[N+](=O)[O-])N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C14H19N3O3/c18-14(6-7-17(19)20)16-10-8-15(9-11-16)12-13-4-2-1-3-5-13/h1-5H,6-12H2
InChIKeyUXQFTVQOTDHRLB-UHFFFAOYSA-N
XLogP1.00
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.00
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-benzylpiperazin-1-yl)butan-1-one
CID 874457
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 874059
1-(4-benzylpiperazin-1-yl)-3-(2,6-dichlorophenyl)propan-1-one
CID 100600205
1-(4-benzylpiperazin-1-yl)-2-chloroethanone;hydrochloride
CID 16806065
1-(4-benzylpiperazin-1-yl)-3-pyrrol-1-ylpropan-1-one
CID 46343141
1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 99247163
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-nitrobenzamide
CID 7964592
(4-benzylpiperazin-1-yl)-(2-nitrophenyl)methanone;hydrochloride
CID 171150760
1-(4-benzylpiperazin-1-yl)-5-methylhexan-1-one
CID 143244837
1-(4-benzyl-1,4-diazepan-1-yl)-3-(2-nitroanilino)propan-1-one
CID 51337320
4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]benzonitrile
CID 31946879

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-nitropropan-1-one?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-nitropropan-1-one (CID 56666107) is 1-(4-benzylpiperazin-1-yl)-3-nitropropan-1-one.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-3-nitropropan-1-one?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-3-nitropropan-1-one is O=C(CC[N+](=O)[O-])N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-3-nitropropan-1-one?
The InChIKey is UXQFTVQOTDHRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c18-14(6-7-17(19)20)16-10-8-15(9-11-16)12-13-4-2-1-3-5-13/h1-5H,6-12H2.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-3-nitropropan-1-one?
1-(4-benzylpiperazin-1-yl)-3-nitropropan-1-one has a molecular weight of 277.32 g/mol, XLogP of 1.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-3-nitropropan-1-one is sourced from PubChem (CID 56666107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).