(3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone

C18H19N3O3 — CID 1121255

IUPAC(3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCN(c3ccccc3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O3/c1-14-13-15(7-8-17(14)21(23)24)18(22)20-11-9-19(10-12-20)16-5-3-2-4-6-16/h2-8,13H,9-12H2,1H3
InChIKeyIVIICVHUDGJBPP-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.87
Rot. Bonds3

About (3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone

(3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone (PubChem CID 1121255) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is (3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
PubChem CID1121255
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name(3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCN(c3ccccc3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O3/c1-14-13-15(7-8-17(14)21(23)24)18(22)20-11-9-19(10-12-20)16-5-3-2-4-6-16/h2-8,13H,9-12H2,1H3
InChIKeyIVIICVHUDGJBPP-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

(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3118731
[4-(2-chlorophenyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 9082788
(3-methyl-4-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 806858
1-(3-methyl-4-nitrophenyl)-4-phenylpiperazine
CID 165348222
4-chloro-5-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 26664163
(3-methyl-4-nitrophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 41418666
(4-amino-3-methylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 18069676
(4-hydroxypiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 9245657
(3-methyl-4-nitrophenyl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108731825
(3-chloro-4-methylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 807436
[4-(1-hydroxyethyl)piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 103677808
(4-methyl-3-nitrophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 9151572

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of (3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone (CID 1121255) is (3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for (3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for (3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone is Cc1cc(C(=O)N2CCN(c3ccccc3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of (3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is IVIICVHUDGJBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-14-13-15(7-8-17(14)21(23)24)18(22)20-11-9-19(10-12-20)16-5-3-2-4-6-16/h2-8,13H,9-12H2,1H3.
What are the key properties of (3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone?
(3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)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 (3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 1121255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).