[2-(3-chlorophenyl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride

C18H19Cl2N3O3 — CID 120801969

IUPAC[2-(3-chlorophenyl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)N1CCNCC1c1cccc(Cl)c1.Cl
InChIInChI=1S/C18H18ClN3O3.ClH/c1-12-5-6-15(22(24)25)10-16(12)18(23)21-8-7-20-11-17(21)13-3-2-4-14(19)9-13;/h2-6,9-10,17,20H,7-8,11H2,1H3;1H
InChIKeyDUKKGHMCIGSBSJ-UHFFFAOYSA-N
MW396.27 g/mol
LogP3.77
Rot. Bonds3

About [2-(3-chlorophenyl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride

[2-(3-chlorophenyl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride (PubChem CID 120801969) has the molecular formula C18H19Cl2N3O3 and a molecular weight of 396.27 g/mol. Its IUPAC name is [2-(3-chlorophenyl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[2-(3-chlorophenyl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride
PubChem CID120801969
Molecular FormulaC18H19Cl2N3O3
Molecular Weight396.27 g/mol
Exact Mass395.08
IUPAC Name[2-(3-chlorophenyl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)N1CCNCC1c1cccc(Cl)c1.Cl
InChIInChI=1S/C18H18ClN3O3.ClH/c1-12-5-6-15(22(24)25)10-16(12)18(23)21-8-7-20-11-17(21)13-3-2-4-14(19)9-13;/h2-6,9-10,17,20H,7-8,11H2,1H3;1H
InChIKeyDUKKGHMCIGSBSJ-UHFFFAOYSA-N
XLogP3.77
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 53.77
H-Bond Donors ≤ 51
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

[2-(3-chlorophenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 120801994
[2-(3-chlorophenyl)piperazin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone;hydrochloride
CID 120802613
[2-(3-chlorophenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone;hydrochloride
CID 120801979
1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone
CID 120802848
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride
CID 120880659
[2-(3-chlorophenyl)piperazin-1-yl]-(1-methylpyrrol-2-yl)methanone;hydrochloride
CID 120802183
1-[3-[2-(3-chlorophenyl)piperazine-1-carbonyl]-2-methylphenyl]imidazolidin-2-one
CID 120802754
[2-(3-fluorophenyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride
CID 120737093
[2-(3-chlorophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone;hydrochloride
CID 120803370
[2-(3-chlorophenyl)piperazin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride
CID 120802047
5-[2-(3-chlorophenyl)piperazine-1-carbonyl]-1-methylpyrimidine-2,4-dione
CID 120802342
[2-(3-chlorophenyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 120802374

Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride?
The IUPAC name of [2-(3-chlorophenyl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride (CID 120801969) is [2-(3-chlorophenyl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride.
What is the SMILES notation for [2-(3-chlorophenyl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride?
The canonical SMILES for [2-(3-chlorophenyl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride is Cc1ccc([N+](=O)[O-])cc1C(=O)N1CCNCC1c1cccc(Cl)c1.Cl.
What is the InChIKey of [2-(3-chlorophenyl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride?
The InChIKey is DUKKGHMCIGSBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3.ClH/c1-12-5-6-15(22(24)25)10-16(12)18(23)21-8-7-20-11-17(21)13-3-2-4-14(19)9-13;/h2-6,9-10,17,20H,7-8,11H2,1H3;1H.
What are the key properties of [2-(3-chlorophenyl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride?
[2-(3-chlorophenyl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride has a molecular weight of 396.27 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chlorophenyl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride is sourced from PubChem (CID 120801969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).