[4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone

C18H19N3O3 — CID 25398177

IUPAC[4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
SMILESCc1cccc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1
InChIInChI=1S/C18H19N3O3/c1-14-3-2-4-17(13-14)19-9-11-20(12-10-19)18(22)15-5-7-16(8-6-15)21(23)24/h2-8,13H,9-12H2,1H3
InChIKeyRTULJLQFUDARPH-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.87
Rot. Bonds3

About [4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone

[4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 25398177) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is [4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
PubChem CID25398177
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name[4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
SMILESCc1cccc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1
InChIInChI=1S/C18H19N3O3/c1-14-3-2-4-17(13-14)19-9-11-20(12-10-19)18(22)15-5-7-16(8-6-15)21(23)24/h2-8,13H,9-12H2,1H3
InChIKeyRTULJLQFUDARPH-UHFFFAOYSA-N
XLogP2.87
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.87
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

4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzoic acid
CID 2051711
[4-(3-methylphenyl)piperazin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 110295146
4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile
CID 17478919
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3118731
(4-amino-3-methylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 28748715
(4-tert-butylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2866141
(3,4-difluorophenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 17465933
2-(3-methylphenoxy)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone
CID 1072097
2-hydroxy-5-[4-(4-nitrobenzoyl)piperazin-1-yl]benzoic acid
CID 4740905
[4-(3-methylphenyl)piperazin-1-yl]-(1-methylpyrrol-3-yl)methanone
CID 110762685
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 806461

Frequently Asked Questions

What is the IUPAC name of [4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone (CID 25398177) is [4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone is Cc1cccc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1.
What is the InChIKey of [4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is RTULJLQFUDARPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-14-3-2-4-17(13-14)19-9-11-20(12-10-19)18(22)15-5-7-16(8-6-15)21(23)24/h2-8,13H,9-12H2,1H3.
What are the key properties of [4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone?
[4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 325.37 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 25398177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).