1-(2-chloro-3-methylphenyl)piperazine;1-cyclohexylpiperazine;N,N-dimethylpyrrolidine-2-carboxamide;1-(2-fluoro-4-methylphenyl)piperazine;methane;1-(4-methylphenyl)piperazine;N-methyl-2-piperazin-1-ylacetamide;1-(2-methylpropyl)piperazine;1-methylsulfonylpiperazine;oxo-(4-piperazin-1-ylphenyl)azanium;1-(2-phenoxyethyl)pyrrolidine;1-(4-piperazin-1-ylphenyl)ethanone;pyrrolidine-2-carboxamide;3-pyrrolidin-1-ylpyridine

C119H198ClFN27O8S+ — CID 161330131

About 1-(2-chloro-3-methylphenyl)piperazine;1-cyclohexylpiperazine;N,N-dimethylpyrrolidine-2-carboxamide;1-(2-fluoro-4-methylphenyl)piperazine;methane;1-(4-methylphenyl)piperazine;N-methyl-2-piperazin-1-ylacetamide;1-(2-methylpropyl)piperazine;1-methylsulfonylpiperazine;oxo-(4-piperazin-1-ylphenyl)azanium;1-(2-phenoxyethyl)pyrrolidine;1-(4-piperazin-1-ylphenyl)ethanone;pyrrolidine-2-carboxamide;3-pyrrolidin-1-ylpyridine

1-(2-chloro-3-methylphenyl)piperazine;1-cyclohexylpiperazine;N,N-dimethylpyrrolidine-2-carboxamide;1-(2-fluoro-4-methylphenyl)piperazine;methane;1-(4-methylphenyl)piperazine;N-methyl-2-piperazin-1-ylacetamide;1-(2-methylpropyl)piperazine;1-methylsulfonylpiperazine;oxo-(4-piperazin-1-ylphenyl)azanium;1-(2-phenoxyethyl)pyrrolidine;1-(4-piperazin-1-ylphenyl)ethanone;pyrrolidine-2-carboxamide;3-pyrrolidin-1-ylpyridine (PubChem CID 161330131) has the molecular formula C119H198ClFN27O8S+ and a molecular weight of 2221.59 g/mol. Its IUPAC name is 1-(2-chloro-3-methylphenyl)piperazine;1-cyclohexylpiperazine;N,N-dimethylpyrrolidine-2-carboxamide;1-(2-fluoro-4-methylphenyl)piperazine;methane;1-(4-methylphenyl)piperazine;N-methyl-2-piperazin-1-ylacetamide;1-(2-methylpropyl)piperazine;1-methylsulfonylpiperazine;oxo-(4-piperazin-1-ylphenyl)azanium;1-(2-phenoxyethyl)pyrrolidine;1-(4-piperazin-1-ylphenyl)ethanone;pyrrolidine-2-carboxamide;3-pyrrolidin-1-ylpyridine.

Molecular Properties

• Compound Name: 1-(2-chloro-3-methylphenyl)piperazine;1-cyclohexylpiperazine;N,N-dimethylpyrrolidine-2-carboxamide;1-(2-fluoro-4-methylphenyl)piperazine;methane;1-(4-methylphenyl)piperazine;N-methyl-2-piperazin-1-ylacetamide;1-(2-methylpropyl)piperazine;1-methylsulfonylpiperazine;oxo-(4-piperazin-1-ylphenyl)azanium;1-(2-phenoxyethyl)pyrrolidine;1-(4-piperazin-1-ylphenyl)ethanone;pyrrolidine-2-carboxamide;3-pyrrolidin-1-ylpyridine
• PubChem CID: 161330131
• Molecular Formula: C119H198ClFN27O8S+
• Molecular Weight: 2221.59 g/mol
• Exact Mass: 2219.53
• IUPAC Name: 1-(2-chloro-3-methylphenyl)piperazine;1-cyclohexylpiperazine;N,N-dimethylpyrrolidine-2-carboxamide;1-(2-fluoro-4-methylphenyl)piperazine;methane;1-(4-methylphenyl)piperazine;N-methyl-2-piperazin-1-ylacetamide;1-(2-methylpropyl)piperazine;1-methylsulfonylpiperazine;oxo-(4-piperazin-1-ylphenyl)azanium;1-(2-phenoxyethyl)pyrrolidine;1-(4-piperazin-1-ylphenyl)ethanone;pyrrolidine-2-carboxamide;3-pyrrolidin-1-ylpyridine
• SMILES: C.C1CCC(N2CCNCC2)CC1.CC(=O)c1ccc(N2CCNCC2)cc1.CC(C)CN1CCNCC1.CN(C)C(=O)C1CCCN1.CNC(=O)CN1CCNCC1.CS(=O)(=O)N1CCNCC1.Cc1ccc(N2CCNCC2)c(F)c1.Cc1ccc(N2CCNCC2)cc1.Cc1cccc(N2CCNCC2)c1Cl.NC(=O)C1CCCN1.O=[NH+]c1ccc(N2CCNCC2)cc1.c1ccc(OCCN2CCCC2)cc1.c1cncc(N2CCCC2)c1
• InChI: InChI=1S/C12H16N2O.C12H17NO.C11H15ClN2.C11H15FN2.C11H16N2.C10H13N3O.C10H20N2.C9H12N2.C8H18N2.C7H15N3O.C7H14N2O.C5H12N2O2S.C5H10N2O.CH4/c1-10(15)11-2-4-12(5-3-11)14-8-6-13-7-9-14;1-2-6-12(7-3-1)14-11-10-13-8-4-5-9-13;1-9-3-2-4-10(11(9)12)14-7-5-13-6-8-14;1-9-2-3-11(10(12)8-9)14-6-4-13-5-7-14;1-10-2-4-11(5-3-10)13-8-6-12-7-9-13;14-12-9-1-3-10(4-2-9)13-7-5-11-6-8-13;1-2-4-10(5-3-1)12-8-6-11-7-9-12;1-2-7-11(6-1)9-4-3-5-10-8-9;1-8(2)7-10-5-3-9-4-6-10;1-8-7(11)6-10-4-2-9-3-5-10;1-9(2)7(10)6-4-3-5-8-6;1-10(8,9)7-4-2-6-3-5-7;6-5(8)4-2-1-3-7-4;/h2-5,13H,6-9H2,1H3;1-3,6-7H,4-5,8-11H2;2-4,13H,5-8H2,1H3;2-3,8,13H,4-7H2,1H3;2-5,12H,6-9H2,1H3;1-4,11H,5-8H2;10-11H,1-9H2;3-5,8H,1-2,6-7H2;8-9H,3-7H2,1-2H3;9H,2-6H2,1H3,(H,8,11);6,8H,3-5H2,1-2H3;6H,2-5H2,1H3;4,7H,1-3H2,(H2,6,8);1H4/p+1
• InChIKey: VLHOPBXFMVYRDU-UHFFFAOYSA-O
• XLogP: 8.67
• TPSA: 364.84 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 30
• Rotatable Bonds: 20
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2221.59
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-methylphenyl)piperazine;1-cyclohexylpiperazine;N,N-dimethylpyrrolidine-2-carboxamide;1-(2-fluoro-4-methylphenyl)piperazine;methane;1-(4-methylphenyl)piperazine;N-methyl-2-piperazin-1-ylacetamide;1-(2-methylpropyl)piperazine;1-methylsulfonylpiperazine;oxo-(4-piperazin-1-ylphenyl)azanium;1-(2-phenoxyethyl)pyrrolidine;1-(4-piperazin-1-ylphenyl)ethanone;pyrrolidine-2-carboxamide;3-pyrrolidin-1-ylpyridine?

The IUPAC name of 1-(2-chloro-3-methylphenyl)piperazine;1-cyclohexylpiperazine;N,N-dimethylpyrrolidine-2-carboxamide;1-(2-fluoro-4-methylphenyl)piperazine;methane;1-(4-methylphenyl)piperazine;N-methyl-2-piperazin-1-ylacetamide;1-(2-methylpropyl)piperazine;1-methylsulfonylpiperazine;oxo-(4-piperazin-1-ylphenyl)azanium;1-(2-phenoxyethyl)pyrrolidine;1-(4-piperazin-1-ylphenyl)ethanone;pyrrolidine-2-carboxamide;3-pyrrolidin-1-ylpyridine (CID 161330131) is 1-(2-chloro-3-methylphenyl)piperazine;1-cyclohexylpiperazine;N,N-dimethylpyrrolidine-2-carboxamide;1-(2-fluoro-4-methylphenyl)piperazine;methane;1-(4-methylphenyl)piperazine;N-methyl-2-piperazin-1-ylacetamide;1-(2-methylpropyl)piperazine;1-methylsulfonylpiperazine;oxo-(4-piperazin-1-ylphenyl)azanium;1-(2-phenoxyethyl)pyrrolidine;1-(4-piperazin-1-ylphenyl)ethanone;pyrrolidine-2-carboxamide;3-pyrrolidin-1-ylpyridine.

What is the SMILES notation for 1-(2-chloro-3-methylphenyl)piperazine;1-cyclohexylpiperazine;N,N-dimethylpyrrolidine-2-carboxamide;1-(2-fluoro-4-methylphenyl)piperazine;methane;1-(4-methylphenyl)piperazine;N-methyl-2-piperazin-1-ylacetamide;1-(2-methylpropyl)piperazine;1-methylsulfonylpiperazine;oxo-(4-piperazin-1-ylphenyl)azanium;1-(2-phenoxyethyl)pyrrolidine;1-(4-piperazin-1-ylphenyl)ethanone;pyrrolidine-2-carboxamide;3-pyrrolidin-1-ylpyridine?

The canonical SMILES for 1-(2-chloro-3-methylphenyl)piperazine;1-cyclohexylpiperazine;N,N-dimethylpyrrolidine-2-carboxamide;1-(2-fluoro-4-methylphenyl)piperazine;methane;1-(4-methylphenyl)piperazine;N-methyl-2-piperazin-1-ylacetamide;1-(2-methylpropyl)piperazine;1-methylsulfonylpiperazine;oxo-(4-piperazin-1-ylphenyl)azanium;1-(2-phenoxyethyl)pyrrolidine;1-(4-piperazin-1-ylphenyl)ethanone;pyrrolidine-2-carboxamide;3-pyrrolidin-1-ylpyridine is C.C1CCC(N2CCNCC2)CC1.CC(=O)c1ccc(N2CCNCC2)cc1.CC(C)CN1CCNCC1.CN(C)C(=O)C1CCCN1.CNC(=O)CN1CCNCC1.CS(=O)(=O)N1CCNCC1.Cc1ccc(N2CCNCC2)c(F)c1.Cc1ccc(N2CCNCC2)cc1.Cc1cccc(N2CCNCC2)c1Cl.NC(=O)C1CCCN1.O=[NH+]c1ccc(N2CCNCC2)cc1.c1ccc(OCCN2CCCC2)cc1.c1cncc(N2CCCC2)c1.

What is the InChIKey of 1-(2-chloro-3-methylphenyl)piperazine;1-cyclohexylpiperazine;N,N-dimethylpyrrolidine-2-carboxamide;1-(2-fluoro-4-methylphenyl)piperazine;methane;1-(4-methylphenyl)piperazine;N-methyl-2-piperazin-1-ylacetamide;1-(2-methylpropyl)piperazine;1-methylsulfonylpiperazine;oxo-(4-piperazin-1-ylphenyl)azanium;1-(2-phenoxyethyl)pyrrolidine;1-(4-piperazin-1-ylphenyl)ethanone;pyrrolidine-2-carboxamide;3-pyrrolidin-1-ylpyridine?

The InChIKey is VLHOPBXFMVYRDU-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16N2O.C12H17NO.C11H15ClN2.C11H15FN2.C11H16N2.C10H13N3O.C10H20N2.C9H12N2.C8H18N2.C7H15N3O.C7H14N2O.C5H12N2O2S.C5H10N2O.CH4/c1-10(15)11-2-4-12(5-3-11)14-8-6-13-7-9-14;1-2-6-12(7-3-1)14-11-10-13-8-4-5-9-13;1-9-3-2-4-10(11(9)12)14-7-5-13-6-8-14;1-9-2-3-11(10(12)8-9)14-6-4-13-5-7-14;1-10-2-4-11(5-3-10)13-8-6-12-7-9-13;14-12-9-1-3-10(4-2-9)13-7-5-11-6-8-13;1-2-4-10(5-3-1)12-8-6-11-7-9-12;1-2-7-11(6-1)9-4-3-5-10-8-9;1-8(2)7-10-5-3-9-4-6-10;1-8-7(11)6-10-4-2-9-3-5-10;1-9(2)7(10)6-4-3-5-8-6;1-10(8,9)7-4-2-6-3-5-7;6-5(8)4-2-1-3-7-4;/h2-5,13H,6-9H2,1H3;1-3,6-7H,4-5,8-11H2;2-4,13H,5-8H2,1H3;2-3,8,13H,4-7H2,1H3;2-5,12H,6-9H2,1H3;1-4,11H,5-8H2;10-11H,1-9H2;3-5,8H,1-2,6-7H2;8-9H,3-7H2,1-2H3;9H,2-6H2,1H3,(H,8,11);6,8H,3-5H2,1-2H3;6H,2-5H2,1H3;4,7H,1-3H2,(H2,6,8);1H4/p+1.

What are the key properties of 1-(2-chloro-3-methylphenyl)piperazine;1-cyclohexylpiperazine;N,N-dimethylpyrrolidine-2-carboxamide;1-(2-fluoro-4-methylphenyl)piperazine;methane;1-(4-methylphenyl)piperazine;N-methyl-2-piperazin-1-ylacetamide;1-(2-methylpropyl)piperazine;1-methylsulfonylpiperazine;oxo-(4-piperazin-1-ylphenyl)azanium;1-(2-phenoxyethyl)pyrrolidine;1-(4-piperazin-1-ylphenyl)ethanone;pyrrolidine-2-carboxamide;3-pyrrolidin-1-ylpyridine?

1-(2-chloro-3-methylphenyl)piperazine;1-cyclohexylpiperazine;N,N-dimethylpyrrolidine-2-carboxamide;1-(2-fluoro-4-methylphenyl)piperazine;methane;1-(4-methylphenyl)piperazine;N-methyl-2-piperazin-1-ylacetamide;1-(2-methylpropyl)piperazine;1-methylsulfonylpiperazine;oxo-(4-piperazin-1-ylphenyl)azanium;1-(2-phenoxyethyl)pyrrolidine;1-(4-piperazin-1-ylphenyl)ethanone;pyrrolidine-2-carboxamide;3-pyrrolidin-1-ylpyridine has a molecular weight of 2221.59 g/mol, XLogP of 8.67, 20 rotatable bonds, 14 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chloro-3-methylphenyl)piperazine;1-cyclohexylpiperazine;N,N-dimethylpyrrolidine-2-carboxamide;1-(2-fluoro-4-methylphenyl)piperazine;methane;1-(4-methylphenyl)piperazine;N-methyl-2-piperazin-1-ylacetamide;1-(2-methylpropyl)piperazine;1-methylsulfonylpiperazine;oxo-(4-piperazin-1-ylphenyl)azanium;1-(2-phenoxyethyl)pyrrolidine;1-(4-piperazin-1-ylphenyl)ethanone;pyrrolidine-2-carboxamide;3-pyrrolidin-1-ylpyridine is sourced from PubChem (CID 161330131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).