[4-(2,4-dinitrophenyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone

C20H22N4O5 — CID 36724266

IUPAC[4-(2,4-dinitrophenyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
SMILESCC(C)c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C20H22N4O5/c1-14(2)15-3-5-16(6-4-15)20(25)22-11-9-21(10-12-22)18-8-7-17(23(26)27)13-19(18)24(28)29/h3-8,13-14H,9-12H2,1-2H3
InChIKeyZIIXJMWDBWDROT-UHFFFAOYSA-N
MW398.42 g/mol
LogP3.59
Rot. Bonds5

About [4-(2,4-dinitrophenyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone

[4-(2,4-dinitrophenyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone (PubChem CID 36724266) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is [4-(2,4-dinitrophenyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone.

Molecular Properties

Compound Name[4-(2,4-dinitrophenyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
PubChem CID36724266
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Name[4-(2,4-dinitrophenyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
SMILESCC(C)c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C20H22N4O5/c1-14(2)15-3-5-16(6-4-15)20(25)22-11-9-21(10-12-22)18-8-7-17(23(26)27)13-19(18)24(28)29/h3-8,13-14H,9-12H2,1-2H3
InChIKeyZIIXJMWDBWDROT-UHFFFAOYSA-N
XLogP3.59
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 55574519
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 3661384
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 17116481
[4-(4-imidazol-1-yl-3-nitrobenzoyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 39404754
N-[4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]phenyl]-2-methylpropanamide
CID 55616659
[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 27231943
[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 2868624
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
(2R)-1-[4-(2,4-dinitrophenyl)piperazin-1-yl]propan-2-ol
CID 133486152
(4-bromophenyl)-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]methanone
CID 2914398
methyl 4-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-nitrobenzoate
CID 3774802
(4-aminophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 119684221

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-dinitrophenyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone?
The IUPAC name of [4-(2,4-dinitrophenyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone (CID 36724266) is [4-(2,4-dinitrophenyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone.
What is the SMILES notation for [4-(2,4-dinitrophenyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone?
The canonical SMILES for [4-(2,4-dinitrophenyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone is CC(C)c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of [4-(2,4-dinitrophenyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone?
The InChIKey is ZIIXJMWDBWDROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-14(2)15-3-5-16(6-4-15)20(25)22-11-9-21(10-12-22)18-8-7-17(23(26)27)13-19(18)24(28)29/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of [4-(2,4-dinitrophenyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone?
[4-(2,4-dinitrophenyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone has a molecular weight of 398.42 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-dinitrophenyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone is sourced from PubChem (CID 36724266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).