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

C19H20ClN3O3 — CID 1291075

IUPAC[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
SMILESCc1ccc(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3C)CC2)cc1Cl
InChIInChI=1S/C19H20ClN3O3/c1-13-6-7-15(12-17(13)20)21-8-10-22(11-9-21)19(24)16-4-3-5-18(14(16)2)23(25)26/h3-7,12H,8-11H2,1-2H3
InChIKeyJLAIHYGPCKZXNM-UHFFFAOYSA-N
MW373.84 g/mol
LogP3.83
Rot. Bonds3

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

[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone (PubChem CID 1291075) has the molecular formula C19H20ClN3O3 and a molecular weight of 373.84 g/mol. Its IUPAC name is [4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
PubChem CID1291075
Molecular FormulaC19H20ClN3O3
Molecular Weight373.84 g/mol
Exact Mass373.12
IUPAC Name[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
SMILESCc1ccc(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3C)CC2)cc1Cl
InChIInChI=1S/C19H20ClN3O3/c1-13-6-7-15(12-17(13)20)21-8-10-22(11-9-21)19(24)16-4-3-5-18(14(16)2)23(25)26/h3-7,12H,8-11H2,1-2H3
InChIKeyJLAIHYGPCKZXNM-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-(3-chloro-4-methylphenyl)piperazin-1-yl]-(2-chlorophenyl)methanone
CID 16644825
[4-(3-chlorophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 739922
[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 113076848
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(2-chloro-3-nitrophenyl)methanone
CID 162672041
[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 113076851
[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 46579613
(2-chloro-4-fluorophenyl)-[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]methanone
CID 52807244
[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 90506433
[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 43982621
[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 78849846
(5-chloro-2-nitrophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 9089060
(3-hydroxypyrrolidin-1-yl)-(2-methyl-3-nitrophenyl)methanone
CID 62918267

Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone?
The IUPAC name of [4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone (CID 1291075) is [4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone.
What is the SMILES notation for [4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone?
The canonical SMILES for [4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone is Cc1ccc(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3C)CC2)cc1Cl.
What is the InChIKey of [4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone?
The InChIKey is JLAIHYGPCKZXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3/c1-13-6-7-15(12-17(13)20)21-8-10-22(11-9-21)19(24)16-4-3-5-18(14(16)2)23(25)26/h3-7,12H,8-11H2,1-2H3.
What are the key properties of [4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone?
[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)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-(3-chloro-4-methylphenyl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone is sourced from PubChem (CID 1291075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).