3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;1-[(3-tert-butyl-5-fluorophenyl)methyl]imidazole;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;1-(4-tert-butylphenyl)-4-(2-dimethylphosphorylethyl)piperazine;1-(4-tert-butylphenyl)piperazin-2-one;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-(dimethylamino)ethanone;5-(3-tert-butylphenyl)-2H-tetrazole;(3R)-1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine

C149H224F4N17O8P3 — CID 159310222

About 3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;1-[(3-tert-butyl-5-fluorophenyl)methyl]imidazole;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;1-(4-tert-butylphenyl)-4-(2-dimethylphosphorylethyl)piperazine;1-(4-tert-butylphenyl)piperazin-2-one;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-(dimethylamino)ethanone;5-(3-tert-butylphenyl)-2H-tetrazole;(3R)-1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine

3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;1-[(3-tert-butyl-5-fluorophenyl)methyl]imidazole;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;1-(4-tert-butylphenyl)-4-(2-dimethylphosphorylethyl)piperazine;1-(4-tert-butylphenyl)piperazin-2-one;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-(dimethylamino)ethanone;5-(3-tert-butylphenyl)-2H-tetrazole;(3R)-1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine (PubChem CID 159310222) has the molecular formula C149H224F4N17O8P3 and a molecular weight of 2550.46 g/mol. Its IUPAC name is 3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;1-[(3-tert-butyl-5-fluorophenyl)methyl]imidazole;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;1-(4-tert-butylphenyl)-4-(2-dimethylphosphorylethyl)piperazine;1-(4-tert-butylphenyl)piperazin-2-one;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-(dimethylamino)ethanone;5-(3-tert-butylphenyl)-2H-tetrazole;(3R)-1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine.

Molecular Properties

• Compound Name: 3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;1-[(3-tert-butyl-5-fluorophenyl)methyl]imidazole;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;1-(4-tert-butylphenyl)-4-(2-dimethylphosphorylethyl)piperazine;1-(4-tert-butylphenyl)piperazin-2-one;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-(dimethylamino)ethanone;5-(3-tert-butylphenyl)-2H-tetrazole;(3R)-1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine
• PubChem CID: 159310222
• Molecular Formula: C149H224F4N17O8P3
• Molecular Weight: 2550.46 g/mol
• Exact Mass: 2548.68
• IUPAC Name: 3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;1-[(3-tert-butyl-5-fluorophenyl)methyl]imidazole;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;1-(4-tert-butylphenyl)-4-(2-dimethylphosphorylethyl)piperazine;1-(4-tert-butylphenyl)piperazin-2-one;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-(dimethylamino)ethanone;5-(3-tert-butylphenyl)-2H-tetrazole;(3R)-1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine
• SMILES: CC(C)(C)c1cc(F)cc(Cn2ccnc2)c1.CC(C)(C)c1ccc(N2CCN(CCP(C)(C)=O)CC2)cc1.CC(C)(C)c1ccc(N2CCNCC2=O)cc1.CC(C)(C)c1cccc(-c2nn[nH]n2)c1.CC(C)(C)c1cccc(C(N)=O)c1.CC(C)(C)c1cccc(CP(C)(C)=O)c1.CN(C)CC(=O)N1CCN(c2ccc(C(C)(C)C)cc2)CC1.CN(C)[C@@H]1CCN(Cc2cc(C(C)(C)C)cc(C(F)(F)F)c2)C1.COc1cc(P(C)(C)=O)ccc1C(C)(C)C.Cc1cc(C(C)(C)C)ccc1OC1CCN(C2CC2)CC1
• InChI: InChI=1S/C19H29NO.C18H27F3N2.C18H29N3O.C18H31N2OP.C14H17FN2.C14H20N2O.C13H21O2P.C13H21OP.C11H14N4.C11H15NO/c1-14-13-15(19(2,3)4)5-8-18(14)21-17-9-11-20(12-10-17)16-6-7-16;1-17(2,3)14-8-13(9-15(10-14)18(19,20)21)11-23-7-6-16(12-23)22(4)5;1-18(2,3)15-6-8-16(9-7-15)20-10-12-21(13-11-20)17(22)14-19(4)5;1-18(2,3)16-6-8-17(9-7-16)20-12-10-19(11-13-20)14-15-22(4,5)21;1-14(2,3)12-6-11(7-13(15)8-12)9-17-5-4-16-10-17;1-14(2,3)11-4-6-12(7-5-11)16-9-8-15-10-13(16)17;1-13(2,3)11-8-7-10(16(5,6)14)9-12(11)15-4;1-13(2,3)12-8-6-7-11(9-12)10-15(4,5)14;1-11(2,3)9-6-4-5-8(7-9)10-12-14-15-13-10;1-11(2,3)9-6-4-5-8(7-9)10(12)13/h5,8,13,16-17H,6-7,9-12H2,1-4H3;8-10,16H,6-7,11-12H2,1-5H3;6-9H,10-14H2,1-5H3;6-9H,10-15H2,1-5H3;4-8,10H,9H2,1-3H3;4-7,15H,8-10H2,1-3H3;7-9H,1-6H3;6-9H,10H2,1-5H3;4-7H,1-3H3,(H,12,13,14,15);4-7H,1-3H3,(H2,12,13)/t;16-;;;;;;;;/m.1......../s1
• InChIKey: LCLBKEDWWAYADT-FHTUZNJCSA-N
• XLogP: 31.24
• TPSA: 260.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2550.46
LogP ≤ 5	31.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;1-[(3-tert-butyl-5-fluorophenyl)methyl]imidazole;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;1-(4-tert-butylphenyl)-4-(2-dimethylphosphorylethyl)piperazine;1-(4-tert-butylphenyl)piperazin-2-one;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-(dimethylamino)ethanone;5-(3-tert-butylphenyl)-2H-tetrazole;(3R)-1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine?

The IUPAC name of 3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;1-[(3-tert-butyl-5-fluorophenyl)methyl]imidazole;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;1-(4-tert-butylphenyl)-4-(2-dimethylphosphorylethyl)piperazine;1-(4-tert-butylphenyl)piperazin-2-one;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-(dimethylamino)ethanone;5-(3-tert-butylphenyl)-2H-tetrazole;(3R)-1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine (CID 159310222) is 3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;1-[(3-tert-butyl-5-fluorophenyl)methyl]imidazole;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;1-(4-tert-butylphenyl)-4-(2-dimethylphosphorylethyl)piperazine;1-(4-tert-butylphenyl)piperazin-2-one;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-(dimethylamino)ethanone;5-(3-tert-butylphenyl)-2H-tetrazole;(3R)-1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine.

What is the SMILES notation for 3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;1-[(3-tert-butyl-5-fluorophenyl)methyl]imidazole;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;1-(4-tert-butylphenyl)-4-(2-dimethylphosphorylethyl)piperazine;1-(4-tert-butylphenyl)piperazin-2-one;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-(dimethylamino)ethanone;5-(3-tert-butylphenyl)-2H-tetrazole;(3R)-1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine?

The canonical SMILES for 3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;1-[(3-tert-butyl-5-fluorophenyl)methyl]imidazole;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;1-(4-tert-butylphenyl)-4-(2-dimethylphosphorylethyl)piperazine;1-(4-tert-butylphenyl)piperazin-2-one;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-(dimethylamino)ethanone;5-(3-tert-butylphenyl)-2H-tetrazole;(3R)-1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine is CC(C)(C)c1cc(F)cc(Cn2ccnc2)c1.CC(C)(C)c1ccc(N2CCN(CCP(C)(C)=O)CC2)cc1.CC(C)(C)c1ccc(N2CCNCC2=O)cc1.CC(C)(C)c1cccc(-c2nn[nH]n2)c1.CC(C)(C)c1cccc(C(N)=O)c1.CC(C)(C)c1cccc(CP(C)(C)=O)c1.CN(C)CC(=O)N1CCN(c2ccc(C(C)(C)C)cc2)CC1.CN(C)[C@@H]1CCN(Cc2cc(C(C)(C)C)cc(C(F)(F)F)c2)C1.COc1cc(P(C)(C)=O)ccc1C(C)(C)C.Cc1cc(C(C)(C)C)ccc1OC1CCN(C2CC2)CC1.

What is the InChIKey of 3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;1-[(3-tert-butyl-5-fluorophenyl)methyl]imidazole;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;1-(4-tert-butylphenyl)-4-(2-dimethylphosphorylethyl)piperazine;1-(4-tert-butylphenyl)piperazin-2-one;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-(dimethylamino)ethanone;5-(3-tert-butylphenyl)-2H-tetrazole;(3R)-1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine?

The InChIKey is LCLBKEDWWAYADT-FHTUZNJCSA-N. The full InChI is InChI=1S/C19H29NO.C18H27F3N2.C18H29N3O.C18H31N2OP.C14H17FN2.C14H20N2O.C13H21O2P.C13H21OP.C11H14N4.C11H15NO/c1-14-13-15(19(2,3)4)5-8-18(14)21-17-9-11-20(12-10-17)16-6-7-16;1-17(2,3)14-8-13(9-15(10-14)18(19,20)21)11-23-7-6-16(12-23)22(4)5;1-18(2,3)15-6-8-16(9-7-15)20-10-12-21(13-11-20)17(22)14-19(4)5;1-18(2,3)16-6-8-17(9-7-16)20-12-10-19(11-13-20)14-15-22(4,5)21;1-14(2,3)12-6-11(7-13(15)8-12)9-17-5-4-16-10-17;1-14(2,3)11-4-6-12(7-5-11)16-9-8-15-10-13(16)17;1-13(2,3)11-8-7-10(16(5,6)14)9-12(11)15-4;1-13(2,3)12-8-6-7-11(9-12)10-15(4,5)14;1-11(2,3)9-6-4-5-8(7-9)10-12-14-15-13-10;1-11(2,3)9-6-4-5-8(7-9)10(12)13/h5,8,13,16-17H,6-7,9-12H2,1-4H3;8-10,16H,6-7,11-12H2,1-5H3;6-9H,10-14H2,1-5H3;6-9H,10-15H2,1-5H3;4-8,10H,9H2,1-3H3;4-7,15H,8-10H2,1-3H3;7-9H,1-6H3;6-9H,10H2,1-5H3;4-7H,1-3H3,(H,12,13,14,15);4-7H,1-3H3,(H2,12,13)/t;16-;;;;;;;;/m.1......../s1.

What are the key properties of 3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;1-[(3-tert-butyl-5-fluorophenyl)methyl]imidazole;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;1-(4-tert-butylphenyl)-4-(2-dimethylphosphorylethyl)piperazine;1-(4-tert-butylphenyl)piperazin-2-one;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-(dimethylamino)ethanone;5-(3-tert-butylphenyl)-2H-tetrazole;(3R)-1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine?

3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;1-[(3-tert-butyl-5-fluorophenyl)methyl]imidazole;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;1-(4-tert-butylphenyl)-4-(2-dimethylphosphorylethyl)piperazine;1-(4-tert-butylphenyl)piperazin-2-one;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-(dimethylamino)ethanone;5-(3-tert-butylphenyl)-2H-tetrazole;(3R)-1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine has a molecular weight of 2550.46 g/mol, XLogP of 31.24, 22 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;1-[(3-tert-butyl-5-fluorophenyl)methyl]imidazole;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;1-(4-tert-butylphenyl)-4-(2-dimethylphosphorylethyl)piperazine;1-(4-tert-butylphenyl)piperazin-2-one;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-(dimethylamino)ethanone;5-(3-tert-butylphenyl)-2H-tetrazole;(3R)-1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 159310222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).