(4-methylpiperazin-1-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C16H23N5O3 — CID 58993930

IUPAC(4-methylpiperazin-1-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCN1CCN(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CC1
InChIInChI=1S/C16H23N5O3/c1-17-6-8-19(9-7-17)16(22)20-12-10-18(11-13-20)14-2-4-15(5-3-14)21(23)24/h2-5H,6-13H2,1H3
InChIKeyFDSNRJWNUVAXFB-UHFFFAOYSA-N
MW333.39 g/mol
LogP1.08
Rot. Bonds2

About (4-methylpiperazin-1-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone

(4-methylpiperazin-1-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 58993930) has the molecular formula C16H23N5O3 and a molecular weight of 333.39 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID58993930
Molecular FormulaC16H23N5O3
Molecular Weight333.39 g/mol
Exact Mass333.18
IUPAC Name(4-methylpiperazin-1-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCN1CCN(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CC1
InChIInChI=1S/C16H23N5O3/c1-17-6-8-19(9-7-17)16(22)20-12-10-18(11-13-20)14-2-4-15(5-3-14)21(23)24/h2-5H,6-13H2,1H3
InChIKeyFDSNRJWNUVAXFB-UHFFFAOYSA-N
XLogP1.08
TPSA73.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

1-methyl-4-(4-nitrophenyl)piperazine;4-(4-methylpiperazin-1-yl)aniline
CID 69123468
methyl 4-(4-nitrophenyl)piperazine-1-carboxylate
CID 2838036
3-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]but-2-en-1-one
CID 9161129
2-amino-2-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 61265070
1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 5197218
N,N-diethyl-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 2988792
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
ethane;methanol;4-(4-nitrophenyl)morpholine
CID 177318557
N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]acetamide
CID 17099339
(2-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3113445
(4-tert-butylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2866141
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 30857592

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 58993930) is (4-methylpiperazin-1-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is CN1CCN(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is FDSNRJWNUVAXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O3/c1-17-6-8-19(9-7-17)16(22)20-12-10-18(11-13-20)14-2-4-15(5-3-14)21(23)24/h2-5H,6-13H2,1H3.
What are the key properties of (4-methylpiperazin-1-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
(4-methylpiperazin-1-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 333.39 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 58993930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).