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

C19H21N3O4 — CID 2994179

IUPAC(2-methoxy-3-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCOc1c(C)cccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H21N3O4/c1-14-4-3-5-17(18(14)26-2)19(23)21-12-10-20(11-13-21)15-6-8-16(9-7-15)22(24)25/h3-9H,10-13H2,1-2H3
InChIKeyOHNOUFCJZOYCOF-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.87
Rot. Bonds4

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

(2-methoxy-3-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 2994179) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is (2-methoxy-3-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-methoxy-3-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID2994179
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name(2-methoxy-3-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCOc1c(C)cccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H21N3O4/c1-14-4-3-5-17(18(14)26-2)19(23)21-12-10-20(11-13-21)15-6-8-16(9-7-15)22(24)25/h3-9H,10-13H2,1-2H3
InChIKeyOHNOUFCJZOYCOF-UHFFFAOYSA-N
XLogP2.87
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(2-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3113445
(3-methyl-2-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4180736
(2,6-dimethoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3777352
1-(4-methoxy-3,5-dimethylphenyl)-4-(4-nitrophenyl)piperazine
CID 19032451
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 806461
2-methoxy-3-methyl-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 2948670
[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4234623
(2,5-dimethylthiophen-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 9273216
methyl 4-(4-nitrophenyl)piperazine-1-carboxylate
CID 2838036
3-methoxybenzoic acid;(3-methoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 17368444
[2-(2,5-dimethylphenyl)-8-methylquinolin-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 17373098
[2-(dimethylamino)-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 110301269

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-3-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (2-methoxy-3-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 2994179) is (2-methoxy-3-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-methoxy-3-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-methoxy-3-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is COc1c(C)cccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (2-methoxy-3-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is OHNOUFCJZOYCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-14-4-3-5-17(18(14)26-2)19(23)21-12-10-20(11-13-21)15-6-8-16(9-7-15)22(24)25/h3-9H,10-13H2,1-2H3.
What are the key properties of (2-methoxy-3-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
(2-methoxy-3-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 355.39 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-3-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2994179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).