(4-tert-butylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C21H25N3O3 — CID 2866141

IUPAC(4-tert-butylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C21H25N3O3/c1-21(2,3)17-6-4-16(5-7-17)20(25)23-14-12-22(13-15-23)18-8-10-19(11-9-18)24(26)27/h4-11H,12-15H2,1-3H3
InChIKeyGGPJYWPIJOXZPK-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.85
Rot. Bonds3

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

(4-tert-butylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 2866141) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID2866141
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name(4-tert-butylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C21H25N3O3/c1-21(2,3)17-6-4-16(5-7-17)20(25)23-14-12-22(13-15-23)18-8-10-19(11-9-18)24(26)27/h4-11H,12-15H2,1-3H3
InChIKeyGGPJYWPIJOXZPK-UHFFFAOYSA-N
XLogP3.85
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.85
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'}

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Related Compounds

[4-(4-methoxyphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 806461
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
N-[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 42087275
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3118731
(4-butoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4032993
[4-(4-nitrophenyl)piperazin-1-yl]-(4-propoxyphenyl)methanone
CID 2890000
(4-tert-butylphenyl)-[4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepan-1-yl]methanone
CID 7176592
(4-tert-butylphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 9228417
2-amino-2-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 61265070
[4-(4-tert-butylbenzoyl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 1241593
[4-(4-nitrophenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 26781797
[4-(4-fluorophenoxy)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 16568601

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 2866141) is (4-tert-butylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is CC(C)(C)c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of (4-tert-butylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is GGPJYWPIJOXZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-21(2,3)17-6-4-16(5-7-17)20(25)23-14-12-22(13-15-23)18-8-10-19(11-9-18)24(26)27/h4-11H,12-15H2,1-3H3.
What are the key properties of (4-tert-butylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
(4-tert-butylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 367.45 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2866141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).