(4-chloro-3-nitrophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone

C19H20ClN3O3 — CID 1346504

IUPAC(4-chloro-3-nitrophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)CC2)c1C
InChIInChI=1S/C19H20ClN3O3/c1-13-4-3-5-17(14(13)2)21-8-10-22(11-9-21)19(24)15-6-7-16(20)18(12-15)23(25)26/h3-7,12H,8-11H2,1-2H3
InChIKeyXMVZXIMXFOCWQZ-UHFFFAOYSA-N
MW373.84 g/mol
LogP3.83
Rot. Bonds3

About (4-chloro-3-nitrophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone

(4-chloro-3-nitrophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone (PubChem CID 1346504) has the molecular formula C19H20ClN3O3 and a molecular weight of 373.84 g/mol. Its IUPAC name is (4-chloro-3-nitrophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-3-nitrophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
PubChem CID1346504
Molecular FormulaC19H20ClN3O3
Molecular Weight373.84 g/mol
Exact Mass373.12
IUPAC Name(4-chloro-3-nitrophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)CC2)c1C
InChIInChI=1S/C19H20ClN3O3/c1-13-4-3-5-17(14(13)2)21-8-10-22(11-9-21)19(24)15-6-7-16(20)18(12-15)23(25)26/h3-7,12H,8-11H2,1-2H3
InChIKeyXMVZXIMXFOCWQZ-UHFFFAOYSA-N
XLogP3.83
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 53.83
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-(2-chlorophenyl)sulfonyl-3-nitrophenyl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 4105625
[4-(2-chlorophenyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 9082788
(4-methyl-3-nitrophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 9151572
(4-chloro-2-nitrophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 1345074
(4-chloro-3-nitrophenyl)-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]methanone
CID 22778253
(3,5-dichlorophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 26881725
(3-amino-4-methylphenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 28723517
(4-chloro-3-nitrophenyl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 108729477
[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 113076730
(5,6-dichloro-3-pyridinyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 2102498
(4-aminophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 28722555
(4-bromophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 1221745

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-nitrophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The IUPAC name of (4-chloro-3-nitrophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone (CID 1346504) is (4-chloro-3-nitrophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-chloro-3-nitrophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-chloro-3-nitrophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone is Cc1cccc(N2CCN(C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)CC2)c1C.
What is the InChIKey of (4-chloro-3-nitrophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The InChIKey is XMVZXIMXFOCWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3/c1-13-4-3-5-17(14(13)2)21-8-10-22(11-9-21)19(24)15-6-7-16(20)18(12-15)23(25)26/h3-7,12H,8-11H2,1-2H3.
What are the key properties of (4-chloro-3-nitrophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
(4-chloro-3-nitrophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone has a molecular weight of 373.84 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-nitrophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 1346504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).