3-[(2-amino-4-ethylanilino)methyl]oxetan-3-ol;1-[2-amino-1-[(3-hydroxyoxetan-3-yl)methyl]benzimidazol-5-yl]ethanone;3-(aminomethyl)oxetan-3-ol;pentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;3-[(4-ethyl-2-nitroanilino)methyl]oxetan-3-ol;3-[[5-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-1-yl]methyl]oxetan-3-ol;3-(nitromethyl)oxetan-3-ol;oxetan-3-one;3-[[2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-1-yl]methyl]oxetan-3-ol

C101H111ClF6N18O37 — CID 165052134

About 3-[(2-amino-4-ethylanilino)methyl]oxetan-3-ol;1-[2-amino-1-[(3-hydroxyoxetan-3-yl)methyl]benzimidazol-5-yl]ethanone;3-(aminomethyl)oxetan-3-ol;pentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;3-[(4-ethyl-2-nitroanilino)methyl]oxetan-3-ol;3-[[5-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-1-yl]methyl]oxetan-3-ol;3-(nitromethyl)oxetan-3-ol;oxetan-3-one;3-[[2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-1-yl]methyl]oxetan-3-ol

3-[(2-amino-4-ethylanilino)methyl]oxetan-3-ol;1-[2-amino-1-[(3-hydroxyoxetan-3-yl)methyl]benzimidazol-5-yl]ethanone;3-(aminomethyl)oxetan-3-ol;pentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;3-[(4-ethyl-2-nitroanilino)methyl]oxetan-3-ol;3-[[5-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-1-yl]methyl]oxetan-3-ol;3-(nitromethyl)oxetan-3-ol;oxetan-3-one;3-[[2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-1-yl]methyl]oxetan-3-ol (PubChem CID 165052134) has the molecular formula C101H111ClF6N18O37 and a molecular weight of 2318.53 g/mol. Its IUPAC name is 3-[(2-amino-4-ethylanilino)methyl]oxetan-3-ol;1-[2-amino-1-[(3-hydroxyoxetan-3-yl)methyl]benzimidazol-5-yl]ethanone;3-(aminomethyl)oxetan-3-ol;pentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;3-[(4-ethyl-2-nitroanilino)methyl]oxetan-3-ol;3-[[5-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-1-yl]methyl]oxetan-3-ol;3-(nitromethyl)oxetan-3-ol;oxetan-3-one;3-[[2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-1-yl]methyl]oxetan-3-ol.

Molecular Properties

• Compound Name: 3-[(2-amino-4-ethylanilino)methyl]oxetan-3-ol;1-[2-amino-1-[(3-hydroxyoxetan-3-yl)methyl]benzimidazol-5-yl]ethanone;3-(aminomethyl)oxetan-3-ol;pentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;3-[(4-ethyl-2-nitroanilino)methyl]oxetan-3-ol;3-[[5-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-1-yl]methyl]oxetan-3-ol;3-(nitromethyl)oxetan-3-ol;oxetan-3-one;3-[[2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-1-yl]methyl]oxetan-3-ol
• PubChem CID: 165052134
• Molecular Formula: C101H111ClF6N18O37
• Molecular Weight: 2318.53 g/mol
• Exact Mass: 2316.70
• IUPAC Name: 3-[(2-amino-4-ethylanilino)methyl]oxetan-3-ol;1-[2-amino-1-[(3-hydroxyoxetan-3-yl)methyl]benzimidazol-5-yl]ethanone;3-(aminomethyl)oxetan-3-ol;pentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;3-[(4-ethyl-2-nitroanilino)methyl]oxetan-3-ol;3-[[5-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-1-yl]methyl]oxetan-3-ol;3-(nitromethyl)oxetan-3-ol;oxetan-3-one;3-[[2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-1-yl]methyl]oxetan-3-ol
• SMILES: CC(=O)c1ccc2c(c1)nc(N)n2CC1(O)COC1.CCc1ccc(Cl)c([N+](=O)[O-])c1.CCc1ccc(NCC2(O)COC2)c(N)c1.CCc1ccc(NCC2(O)COC2)c([N+](=O)[O-])c1.CCc1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3o1)n2CC1(O)COC1.NCC1(O)COC1.O=C1COC1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=[N+]([O-])CC1(O)COC1.OC1(Cn2c(Nc3nc4ccc(OC(F)(F)F)cc4o3)nc3ccccc32)COC1
• InChI: InChI=1S/C21H19F3N4O4.C19H15F3N4O4.C13H15N3O3.C12H16N2O4.C12H18N2O2.C8H8ClNO2.C4H7NO4.C4H9NO2.C3H4O2.5CO2/c1-2-12-3-6-16-15(7-12)25-18(28(16)9-20(29)10-30-11-20)27-19-26-14-5-4-13(8-17(14)31-19)32-21(22,23)24;20-19(21,22)30-11-5-6-13-15(7-11)29-17(24-13)25-16-23-12-3-1-2-4-14(12)26(16)8-18(27)9-28-10-18;1-8(17)9-2-3-11-10(4-9)15-12(14)16(11)5-13(18)6-19-7-13;1-2-9-3-4-10(11(5-9)14(16)17)13-6-12(15)7-18-8-12;1-2-9-3-4-11(10(13)5-9)14-6-12(15)7-16-8-12;1-2-6-3-4-7(9)8(5-6)10(11)12;6-4(1-5(7)8)2-9-3-4;5-1-4(6)2-7-3-4;4-3-1-5-2-3;5*2-1-3/h3-8,29H,2,9-11H2,1H3,(H,25,26,27);1-7,27H,8-10H2,(H,23,24,25);2-4,18H,5-7H2,1H3,(H2,14,15);3-5,13,15H,2,6-8H2,1H3;3-5,14-15H,2,6-8,13H2,1H3;3-5H,2H2,1H3;6H,1-3H2;6H,1-3,5H2;1-2H2
• InChIKey: PVCZVDHXNGXWEX-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 799.87 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 52
• Rotatable Bonds: 28
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2318.53
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-ethylanilino)methyl]oxetan-3-ol;1-[2-amino-1-[(3-hydroxyoxetan-3-yl)methyl]benzimidazol-5-yl]ethanone;3-(aminomethyl)oxetan-3-ol;pentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;3-[(4-ethyl-2-nitroanilino)methyl]oxetan-3-ol;3-[[5-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-1-yl]methyl]oxetan-3-ol;3-(nitromethyl)oxetan-3-ol;oxetan-3-one;3-[[2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-1-yl]methyl]oxetan-3-ol?

The IUPAC name of 3-[(2-amino-4-ethylanilino)methyl]oxetan-3-ol;1-[2-amino-1-[(3-hydroxyoxetan-3-yl)methyl]benzimidazol-5-yl]ethanone;3-(aminomethyl)oxetan-3-ol;pentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;3-[(4-ethyl-2-nitroanilino)methyl]oxetan-3-ol;3-[[5-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-1-yl]methyl]oxetan-3-ol;3-(nitromethyl)oxetan-3-ol;oxetan-3-one;3-[[2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-1-yl]methyl]oxetan-3-ol (CID 165052134) is 3-[(2-amino-4-ethylanilino)methyl]oxetan-3-ol;1-[2-amino-1-[(3-hydroxyoxetan-3-yl)methyl]benzimidazol-5-yl]ethanone;3-(aminomethyl)oxetan-3-ol;pentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;3-[(4-ethyl-2-nitroanilino)methyl]oxetan-3-ol;3-[[5-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-1-yl]methyl]oxetan-3-ol;3-(nitromethyl)oxetan-3-ol;oxetan-3-one;3-[[2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-1-yl]methyl]oxetan-3-ol.

What is the SMILES notation for 3-[(2-amino-4-ethylanilino)methyl]oxetan-3-ol;1-[2-amino-1-[(3-hydroxyoxetan-3-yl)methyl]benzimidazol-5-yl]ethanone;3-(aminomethyl)oxetan-3-ol;pentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;3-[(4-ethyl-2-nitroanilino)methyl]oxetan-3-ol;3-[[5-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-1-yl]methyl]oxetan-3-ol;3-(nitromethyl)oxetan-3-ol;oxetan-3-one;3-[[2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-1-yl]methyl]oxetan-3-ol?

The canonical SMILES for 3-[(2-amino-4-ethylanilino)methyl]oxetan-3-ol;1-[2-amino-1-[(3-hydroxyoxetan-3-yl)methyl]benzimidazol-5-yl]ethanone;3-(aminomethyl)oxetan-3-ol;pentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;3-[(4-ethyl-2-nitroanilino)methyl]oxetan-3-ol;3-[[5-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-1-yl]methyl]oxetan-3-ol;3-(nitromethyl)oxetan-3-ol;oxetan-3-one;3-[[2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-1-yl]methyl]oxetan-3-ol is CC(=O)c1ccc2c(c1)nc(N)n2CC1(O)COC1.CCc1ccc(Cl)c([N+](=O)[O-])c1.CCc1ccc(NCC2(O)COC2)c(N)c1.CCc1ccc(NCC2(O)COC2)c([N+](=O)[O-])c1.CCc1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3o1)n2CC1(O)COC1.NCC1(O)COC1.O=C1COC1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=[N+]([O-])CC1(O)COC1.OC1(Cn2c(Nc3nc4ccc(OC(F)(F)F)cc4o3)nc3ccccc32)COC1.

What is the InChIKey of 3-[(2-amino-4-ethylanilino)methyl]oxetan-3-ol;1-[2-amino-1-[(3-hydroxyoxetan-3-yl)methyl]benzimidazol-5-yl]ethanone;3-(aminomethyl)oxetan-3-ol;pentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;3-[(4-ethyl-2-nitroanilino)methyl]oxetan-3-ol;3-[[5-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-1-yl]methyl]oxetan-3-ol;3-(nitromethyl)oxetan-3-ol;oxetan-3-one;3-[[2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-1-yl]methyl]oxetan-3-ol?

The InChIKey is PVCZVDHXNGXWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O4.C19H15F3N4O4.C13H15N3O3.C12H16N2O4.C12H18N2O2.C8H8ClNO2.C4H7NO4.C4H9NO2.C3H4O2.5CO2/c1-2-12-3-6-16-15(7-12)25-18(28(16)9-20(29)10-30-11-20)27-19-26-14-5-4-13(8-17(14)31-19)32-21(22,23)24;20-19(21,22)30-11-5-6-13-15(7-11)29-17(24-13)25-16-23-12-3-1-2-4-14(12)26(16)8-18(27)9-28-10-18;1-8(17)9-2-3-11-10(4-9)15-12(14)16(11)5-13(18)6-19-7-13;1-2-9-3-4-10(11(5-9)14(16)17)13-6-12(15)7-18-8-12;1-2-9-3-4-11(10(13)5-9)14-6-12(15)7-16-8-12;1-2-6-3-4-7(9)8(5-6)10(11)12;6-4(1-5(7)8)2-9-3-4;5-1-4(6)2-7-3-4;4-3-1-5-2-3;5*2-1-3/h3-8,29H,2,9-11H2,1H3,(H,25,26,27);1-7,27H,8-10H2,(H,23,24,25);2-4,18H,5-7H2,1H3,(H2,14,15);3-5,13,15H,2,6-8H2,1H3;3-5,14-15H,2,6-8,13H2,1H3;3-5H,2H2,1H3;6H,1-3H2;6H,1-3,5H2;1-2H2;;;;;.

What are the key properties of 3-[(2-amino-4-ethylanilino)methyl]oxetan-3-ol;1-[2-amino-1-[(3-hydroxyoxetan-3-yl)methyl]benzimidazol-5-yl]ethanone;3-(aminomethyl)oxetan-3-ol;pentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;3-[(4-ethyl-2-nitroanilino)methyl]oxetan-3-ol;3-[[5-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-1-yl]methyl]oxetan-3-ol;3-(nitromethyl)oxetan-3-ol;oxetan-3-one;3-[[2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-1-yl]methyl]oxetan-3-ol?

3-[(2-amino-4-ethylanilino)methyl]oxetan-3-ol;1-[2-amino-1-[(3-hydroxyoxetan-3-yl)methyl]benzimidazol-5-yl]ethanone;3-(aminomethyl)oxetan-3-ol;pentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;3-[(4-ethyl-2-nitroanilino)methyl]oxetan-3-ol;3-[[5-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-1-yl]methyl]oxetan-3-ol;3-(nitromethyl)oxetan-3-ol;oxetan-3-one;3-[[2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-1-yl]methyl]oxetan-3-ol has a molecular weight of 2318.53 g/mol, XLogP of 7.85, 28 rotatable bonds, 14 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-amino-4-ethylanilino)methyl]oxetan-3-ol;1-[2-amino-1-[(3-hydroxyoxetan-3-yl)methyl]benzimidazol-5-yl]ethanone;3-(aminomethyl)oxetan-3-ol;pentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;3-[(4-ethyl-2-nitroanilino)methyl]oxetan-3-ol;3-[[5-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-1-yl]methyl]oxetan-3-ol;3-(nitromethyl)oxetan-3-ol;oxetan-3-one;3-[[2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-1-yl]methyl]oxetan-3-ol is sourced from PubChem (CID 165052134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).