(4-methyl-3-nitrophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone

C19H21N3O3 — CID 9151572

IUPAC(4-methyl-3-nitrophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccccc1N1CCN(C(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H21N3O3/c1-14-5-3-4-6-17(14)20-9-11-21(12-10-20)19(23)16-8-7-15(2)18(13-16)22(24)25/h3-8,13H,9-12H2,1-2H3
InChIKeyBYLYXBYCQCUKOL-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.17
Rot. Bonds3

About (4-methyl-3-nitrophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone

(4-methyl-3-nitrophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone (PubChem CID 9151572) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is (4-methyl-3-nitrophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-methyl-3-nitrophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
PubChem CID9151572
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name(4-methyl-3-nitrophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccccc1N1CCN(C(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H21N3O3/c1-14-5-3-4-6-17(14)20-9-11-21(12-10-20)19(23)16-8-7-15(2)18(13-16)22(24)25/h3-8,13H,9-12H2,1-2H3
InChIKeyBYLYXBYCQCUKOL-UHFFFAOYSA-N
XLogP3.17
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.17
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-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 878223
[4-(2-chlorophenyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 9082788
(4-chloro-3-nitrophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 1346504
(3-fluoro-4-methylphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 31113066
(4-methoxy-3-nitrophenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 27825582
[4-(furan-3-carbonyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 32528473
(4-methyl-3-nitrophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone
CID 6939085
(3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1121255
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-4-methyl-3-nitrobenzamide
CID 2084129
[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl]-phenylmethanone
CID 2868038
[4-(methylamino)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 119562505
[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 4105625

Frequently Asked Questions

What is the IUPAC name of (4-methyl-3-nitrophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of (4-methyl-3-nitrophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone (CID 9151572) is (4-methyl-3-nitrophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-methyl-3-nitrophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-methyl-3-nitrophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone is Cc1ccccc1N1CCN(C(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of (4-methyl-3-nitrophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is BYLYXBYCQCUKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-14-5-3-4-6-17(14)20-9-11-21(12-10-20)19(23)16-8-7-15(2)18(13-16)22(24)25/h3-8,13H,9-12H2,1-2H3.
What are the key properties of (4-methyl-3-nitrophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone?
(4-methyl-3-nitrophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 339.40 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-3-nitrophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 9151572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).