(2,6-dimethoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C19H21N3O5 — CID 3777352

IUPAC(2,6-dimethoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCOc1cccc(OC)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H21N3O5/c1-26-16-4-3-5-17(27-2)18(16)19(23)21-12-10-20(11-13-21)14-6-8-15(9-7-14)22(24)25/h3-9H,10-13H2,1-2H3
InChIKeyAWRHXWVOFFFZQX-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.57
Rot. Bonds5

About (2,6-dimethoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone

(2,6-dimethoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 3777352) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is (2,6-dimethoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,6-dimethoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID3777352
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name(2,6-dimethoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCOc1cccc(OC)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H21N3O5/c1-26-16-4-3-5-17(27-2)18(16)19(23)21-12-10-20(11-13-21)14-6-8-15(9-7-14)22(24)25/h3-9H,10-13H2,1-2H3
InChIKeyAWRHXWVOFFFZQX-UHFFFAOYSA-N
XLogP2.57
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(2,6-dimethoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 668885
(2,6-dimethoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 113077374
(2-methoxy-3-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2994179
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 806461
(2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366616
(2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4753930
methyl 4-(4-nitrophenyl)piperazine-1-carboxylate
CID 2838036
3-methoxybenzoic acid;(3-methoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 17368444
(2-methoxy-5-nitrophenyl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone
CID 9255492
(2-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3113445
(3-methyl-2-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4180736
[3-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 8922176

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (2,6-dimethoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 3777352) is (2,6-dimethoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2,6-dimethoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (2,6-dimethoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is COc1cccc(OC)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (2,6-dimethoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is AWRHXWVOFFFZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-26-16-4-3-5-17(27-2)18(16)19(23)21-12-10-20(11-13-21)14-6-8-15(9-7-14)22(24)25/h3-9H,10-13H2,1-2H3.
What are the key properties of (2,6-dimethoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
(2,6-dimethoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 371.39 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 3777352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).