3-(bromomethyl)-N,N-dimethylbenzamide;tert-butyl 4-[[3-(dimethylcarbamothioyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[3-(dimethylcarbamoyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N,N-dimethyl-3-(piperazin-1-ylmethyl)benzamide;N,N-dimethyl-3-(piperazin-1-ylmethyl)benzenecarbothioamide;3-methylbenzoic acid;N,N,3-trimethylbenzamide;tetrahydrochloride

C103H155BrCl4N16O12S2 — CID 159726415

About 3-(bromomethyl)-N,N-dimethylbenzamide;tert-butyl 4-[[3-(dimethylcarbamothioyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[3-(dimethylcarbamoyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N,N-dimethyl-3-(piperazin-1-ylmethyl)benzamide;N,N-dimethyl-3-(piperazin-1-ylmethyl)benzenecarbothioamide;3-methylbenzoic acid;N,N,3-trimethylbenzamide;tetrahydrochloride

3-(bromomethyl)-N,N-dimethylbenzamide;tert-butyl 4-[[3-(dimethylcarbamothioyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[3-(dimethylcarbamoyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N,N-dimethyl-3-(piperazin-1-ylmethyl)benzamide;N,N-dimethyl-3-(piperazin-1-ylmethyl)benzenecarbothioamide;3-methylbenzoic acid;N,N,3-trimethylbenzamide;tetrahydrochloride (PubChem CID 159726415) has the molecular formula C103H155BrCl4N16O12S2 and a molecular weight of 2095.32 g/mol. Its IUPAC name is 3-(bromomethyl)-N,N-dimethylbenzamide;tert-butyl 4-[[3-(dimethylcarbamothioyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[3-(dimethylcarbamoyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N,N-dimethyl-3-(piperazin-1-ylmethyl)benzamide;N,N-dimethyl-3-(piperazin-1-ylmethyl)benzenecarbothioamide;3-methylbenzoic acid;N,N,3-trimethylbenzamide;tetrahydrochloride.

Molecular Properties

• Compound Name: 3-(bromomethyl)-N,N-dimethylbenzamide;tert-butyl 4-[[3-(dimethylcarbamothioyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[3-(dimethylcarbamoyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N,N-dimethyl-3-(piperazin-1-ylmethyl)benzamide;N,N-dimethyl-3-(piperazin-1-ylmethyl)benzenecarbothioamide;3-methylbenzoic acid;N,N,3-trimethylbenzamide;tetrahydrochloride
• PubChem CID: 159726415
• Molecular Formula: C103H155BrCl4N16O12S2
• Molecular Weight: 2095.32 g/mol
• Exact Mass: 2090.94
• IUPAC Name: 3-(bromomethyl)-N,N-dimethylbenzamide;tert-butyl 4-[[3-(dimethylcarbamothioyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[3-(dimethylcarbamoyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N,N-dimethyl-3-(piperazin-1-ylmethyl)benzamide;N,N-dimethyl-3-(piperazin-1-ylmethyl)benzenecarbothioamide;3-methylbenzoic acid;N,N,3-trimethylbenzamide;tetrahydrochloride
• SMILES: CC(C)(C)OC(=O)N1CCNCC1.CN(C)C(=O)c1cccc(CBr)c1.CN(C)C(=O)c1cccc(CN2CCN(C(=O)OC(C)(C)C)CC2)c1.CN(C)C(=O)c1cccc(CN2CCNCC2)c1.CN(C)C(=S)c1cccc(CN2CCN(C(=O)OC(C)(C)C)CC2)c1.CN(C)C(=S)c1cccc(CN2CCNCC2)c1.Cc1cccc(C(=O)N(C)C)c1.Cc1cccc(C(=O)O)c1.Cl.Cl.Cl.Cl
• InChI: InChI=1S/C19H29N3O3.C19H29N3O2S.C14H21N3O.C14H21N3S.C10H12BrNO.C10H13NO.C9H18N2O2.C8H8O2.4ClH/c1-19(2,3)25-18(24)22-11-9-21(10-12-22)14-15-7-6-8-16(13-15)17(23)20(4)5;1-19(2,3)24-18(23)22-11-9-21(10-12-22)14-15-7-6-8-16(13-15)17(25)20(4)5;2*1-16(2)14(18)13-5-3-4-12(10-13)11-17-8-6-15-7-9-17;1-12(2)10(13)9-5-3-4-8(6-9)7-11;1-8-5-4-6-9(7-8)10(12)11(2)3;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-6-3-2-4-7(5-6)8(9)10;;;;/h2*6-8,13H,9-12,14H2,1-5H3;2*3-5,10,15H,6-9,11H2,1-2H3;3-6H,7H2,1-2H3;4-7H,1-3H3;10H,4-7H2,1-3H3;2-5H,1H3,(H,9,10);4*1H
• InChIKey: ZSBCDBSENOWCMT-UHFFFAOYSA-N
• XLogP: 15.73
• TPSA: 262.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2095.32
LogP ≤ 5	15.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-N,N-dimethylbenzamide;tert-butyl 4-[[3-(dimethylcarbamothioyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[3-(dimethylcarbamoyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N,N-dimethyl-3-(piperazin-1-ylmethyl)benzamide;N,N-dimethyl-3-(piperazin-1-ylmethyl)benzenecarbothioamide;3-methylbenzoic acid;N,N,3-trimethylbenzamide;tetrahydrochloride?

The IUPAC name of 3-(bromomethyl)-N,N-dimethylbenzamide;tert-butyl 4-[[3-(dimethylcarbamothioyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[3-(dimethylcarbamoyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N,N-dimethyl-3-(piperazin-1-ylmethyl)benzamide;N,N-dimethyl-3-(piperazin-1-ylmethyl)benzenecarbothioamide;3-methylbenzoic acid;N,N,3-trimethylbenzamide;tetrahydrochloride (CID 159726415) is 3-(bromomethyl)-N,N-dimethylbenzamide;tert-butyl 4-[[3-(dimethylcarbamothioyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[3-(dimethylcarbamoyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N,N-dimethyl-3-(piperazin-1-ylmethyl)benzamide;N,N-dimethyl-3-(piperazin-1-ylmethyl)benzenecarbothioamide;3-methylbenzoic acid;N,N,3-trimethylbenzamide;tetrahydrochloride.

What is the SMILES notation for 3-(bromomethyl)-N,N-dimethylbenzamide;tert-butyl 4-[[3-(dimethylcarbamothioyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[3-(dimethylcarbamoyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N,N-dimethyl-3-(piperazin-1-ylmethyl)benzamide;N,N-dimethyl-3-(piperazin-1-ylmethyl)benzenecarbothioamide;3-methylbenzoic acid;N,N,3-trimethylbenzamide;tetrahydrochloride?

The canonical SMILES for 3-(bromomethyl)-N,N-dimethylbenzamide;tert-butyl 4-[[3-(dimethylcarbamothioyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[3-(dimethylcarbamoyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N,N-dimethyl-3-(piperazin-1-ylmethyl)benzamide;N,N-dimethyl-3-(piperazin-1-ylmethyl)benzenecarbothioamide;3-methylbenzoic acid;N,N,3-trimethylbenzamide;tetrahydrochloride is CC(C)(C)OC(=O)N1CCNCC1.CN(C)C(=O)c1cccc(CBr)c1.CN(C)C(=O)c1cccc(CN2CCN(C(=O)OC(C)(C)C)CC2)c1.CN(C)C(=O)c1cccc(CN2CCNCC2)c1.CN(C)C(=S)c1cccc(CN2CCN(C(=O)OC(C)(C)C)CC2)c1.CN(C)C(=S)c1cccc(CN2CCNCC2)c1.Cc1cccc(C(=O)N(C)C)c1.Cc1cccc(C(=O)O)c1.Cl.Cl.Cl.Cl.

What is the InChIKey of 3-(bromomethyl)-N,N-dimethylbenzamide;tert-butyl 4-[[3-(dimethylcarbamothioyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[3-(dimethylcarbamoyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N,N-dimethyl-3-(piperazin-1-ylmethyl)benzamide;N,N-dimethyl-3-(piperazin-1-ylmethyl)benzenecarbothioamide;3-methylbenzoic acid;N,N,3-trimethylbenzamide;tetrahydrochloride?

The InChIKey is ZSBCDBSENOWCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3.C19H29N3O2S.C14H21N3O.C14H21N3S.C10H12BrNO.C10H13NO.C9H18N2O2.C8H8O2.4ClH/c1-19(2,3)25-18(24)22-11-9-21(10-12-22)14-15-7-6-8-16(13-15)17(23)20(4)5;1-19(2,3)24-18(23)22-11-9-21(10-12-22)14-15-7-6-8-16(13-15)17(25)20(4)5;2*1-16(2)14(18)13-5-3-4-12(10-13)11-17-8-6-15-7-9-17;1-12(2)10(13)9-5-3-4-8(6-9)7-11;1-8-5-4-6-9(7-8)10(12)11(2)3;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-6-3-2-4-7(5-6)8(9)10;;;;/h2*6-8,13H,9-12,14H2,1-5H3;2*3-5,10,15H,6-9,11H2,1-2H3;3-6H,7H2,1-2H3;4-7H,1-3H3;10H,4-7H2,1-3H3;2-5H,1H3,(H,9,10);4*1H.

What are the key properties of 3-(bromomethyl)-N,N-dimethylbenzamide;tert-butyl 4-[[3-(dimethylcarbamothioyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[3-(dimethylcarbamoyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N,N-dimethyl-3-(piperazin-1-ylmethyl)benzamide;N,N-dimethyl-3-(piperazin-1-ylmethyl)benzenecarbothioamide;3-methylbenzoic acid;N,N,3-trimethylbenzamide;tetrahydrochloride?

3-(bromomethyl)-N,N-dimethylbenzamide;tert-butyl 4-[[3-(dimethylcarbamothioyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[3-(dimethylcarbamoyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N,N-dimethyl-3-(piperazin-1-ylmethyl)benzamide;N,N-dimethyl-3-(piperazin-1-ylmethyl)benzenecarbothioamide;3-methylbenzoic acid;N,N,3-trimethylbenzamide;tetrahydrochloride has a molecular weight of 2095.32 g/mol, XLogP of 15.73, 16 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(bromomethyl)-N,N-dimethylbenzamide;tert-butyl 4-[[3-(dimethylcarbamothioyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[3-(dimethylcarbamoyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N,N-dimethyl-3-(piperazin-1-ylmethyl)benzamide;N,N-dimethyl-3-(piperazin-1-ylmethyl)benzenecarbothioamide;3-methylbenzoic acid;N,N,3-trimethylbenzamide;tetrahydrochloride is sourced from PubChem (CID 159726415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).