tert-butyl N-[2-(azetidin-3-yl)ethyl]carbamate;tert-butyl N-[2-[1-(8-ethoxyquinazolin-4-yl)azetidin-3-yl]ethyl]carbamate;4-chloro-8-ethoxyquinazoline;diethoxymethoxyethane;8-ethoxy-3H-quinazolin-4-one;ethyl 2-amino-3-ethoxybenzoate;ethyl 3-ethoxy-2-nitrobenzoate;3-hydroxy-2-nitrobenzoic acid;phosphoryl trichloride;hydrochloride

C86H117Cl5N13O25P — CID 165044483

IUPACtert-butyl N-[2-(azetidin-3-yl)ethyl]carbamate;tert-butyl N-[2-[1-(8-ethoxyquinazolin-4-yl)azetidin-3-yl]ethyl]carbamate;4-chloro-8-ethoxyquinazoline;diethoxymethoxyethane;8-ethoxy-3H-quinazolin-4-one;ethyl 2-amino-3-ethoxybenzoate;ethyl 3-ethoxy-2-nitrobenzoate;3-hydroxy-2-nitrobenzoic acid;phosphoryl trichloride;hydrochloride
SMILESCC(C)(C)OC(=O)NCCC1CNC1.CCOC(=O)c1cccc(OCC)c1N.CCOC(=O)c1cccc(OCC)c1[N+](=O)[O-].CCOC(OCC)OCC.CCOc1cccc2c(=O)[nH]cnc12.CCOc1cccc2c(Cl)ncnc12.CCOc1cccc2c(N3CC(CCNC(=O)OC(C)(C)C)C3)ncnc12.Cl.O=C(O)c1cccc(O)c1[N+](=O)[O-].O=P(Cl)(Cl)Cl
InChIInChI=1S/C20H28N4O3.C11H13NO5.C11H15NO3.C10H9ClN2O.C10H10N2O2.C10H20N2O2.C7H5NO5.C7H16O3.Cl3OP.ClH/c1-5-26-16-8-6-7-15-17(16)22-13-23-18(15)24-11-14(12-24)9-10-21-19(25)27-20(2,3)4;1-3-16-9-7-5-6-8(10(9)12(14)15)11(13)17-4-2;1-3-14-9-7-5-6-8(10(9)12)11(13)15-4-2;1-2-14-8-5-3-4-7-9(8)12-6-13-10(7)11;1-2-14-8-5-3-4-7-9(8)11-6-12-10(7)13;1-10(2,3)14-9(13)12-5-4-8-6-11-7-8;9-5-3-1-2-4(7(10)11)6(5)8(12)13;1-4-8-7(9-5-2)10-6-3;1-5(2,3)4;/h6-8,13-14H,5,9-12H2,1-4H3,(H,21,25);5-7H,3-4H2,1-2H3;5-7H,3-4,12H2,1-2H3;3-6H,2H2,1H3;3-6H,2H2,1H3,(H,11,12,13);8,11H,4-7H2,1-3H3,(H,12,13);1-3,9H,(H,10,11);7H,4-6H2,1-3H3;;1H
InChIKeyROWGEDZDPLXXKS-UHFFFAOYSA-N
MW1941.19 g/mol
LogP18.13
Rot. Bonds30

About tert-butyl N-[2-(azetidin-3-yl)ethyl]carbamate;tert-butyl N-[2-[1-(8-ethoxyquinazolin-4-yl)azetidin-3-yl]ethyl]carbamate;4-chloro-8-ethoxyquinazoline;diethoxymethoxyethane;8-ethoxy-3H-quinazolin-4-one;ethyl 2-amino-3-ethoxybenzoate;ethyl 3-ethoxy-2-nitrobenzoate;3-hydroxy-2-nitrobenzoic acid;phosphoryl trichloride;hydrochloride

tert-butyl N-[2-(azetidin-3-yl)ethyl]carbamate;tert-butyl N-[2-[1-(8-ethoxyquinazolin-4-yl)azetidin-3-yl]ethyl]carbamate;4-chloro-8-ethoxyquinazoline;diethoxymethoxyethane;8-ethoxy-3H-quinazolin-4-one;ethyl 2-amino-3-ethoxybenzoate;ethyl 3-ethoxy-2-nitrobenzoate;3-hydroxy-2-nitrobenzoic acid;phosphoryl trichloride;hydrochloride (PubChem CID 165044483) has the molecular formula C86H117Cl5N13O25P and a molecular weight of 1941.19 g/mol. Its IUPAC name is tert-butyl N-[2-(azetidin-3-yl)ethyl]carbamate;tert-butyl N-[2-[1-(8-ethoxyquinazolin-4-yl)azetidin-3-yl]ethyl]carbamate;4-chloro-8-ethoxyquinazoline;diethoxymethoxyethane;8-ethoxy-3H-quinazolin-4-one;ethyl 2-amino-3-ethoxybenzoate;ethyl 3-ethoxy-2-nitrobenzoate;3-hydroxy-2-nitrobenzoic acid;phosphoryl trichloride;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[2-(azetidin-3-yl)ethyl]carbamate;tert-butyl N-[2-[1-(8-ethoxyquinazolin-4-yl)azetidin-3-yl]ethyl]carbamate;4-chloro-8-ethoxyquinazoline;diethoxymethoxyethane;8-ethoxy-3H-quinazolin-4-one;ethyl 2-amino-3-ethoxybenzoate;ethyl 3-ethoxy-2-nitrobenzoate;3-hydroxy-2-nitrobenzoic acid;phosphoryl trichloride;hydrochloride
PubChem CID165044483
Molecular FormulaC86H117Cl5N13O25P
Molecular Weight1941.19 g/mol
Exact Mass1937.65
IUPAC Nametert-butyl N-[2-(azetidin-3-yl)ethyl]carbamate;tert-butyl N-[2-[1-(8-ethoxyquinazolin-4-yl)azetidin-3-yl]ethyl]carbamate;4-chloro-8-ethoxyquinazoline;diethoxymethoxyethane;8-ethoxy-3H-quinazolin-4-one;ethyl 2-amino-3-ethoxybenzoate;ethyl 3-ethoxy-2-nitrobenzoate;3-hydroxy-2-nitrobenzoic acid;phosphoryl trichloride;hydrochloride
SMILESCC(C)(C)OC(=O)NCCC1CNC1.CCOC(=O)c1cccc(OCC)c1N.CCOC(=O)c1cccc(OCC)c1[N+](=O)[O-].CCOC(OCC)OCC.CCOc1cccc2c(=O)[nH]cnc12.CCOc1cccc2c(Cl)ncnc12.CCOc1cccc2c(N3CC(CCNC(=O)OC(C)(C)C)C3)ncnc12.Cl.O=C(O)c1cccc(O)c1[N+](=O)[O-].O=P(Cl)(Cl)Cl
InChIInChI=1S/C20H28N4O3.C11H13NO5.C11H15NO3.C10H9ClN2O.C10H10N2O2.C10H20N2O2.C7H5NO5.C7H16O3.Cl3OP.ClH/c1-5-26-16-8-6-7-15-17(16)22-13-23-18(15)24-11-14(12-24)9-10-21-19(25)27-20(2,3)4;1-3-16-9-7-5-6-8(10(9)12(14)15)11(13)17-4-2;1-3-14-9-7-5-6-8(10(9)12)11(13)15-4-2;1-2-14-8-5-3-4-7-9(8)12-6-13-10(7)11;1-2-14-8-5-3-4-7-9(8)11-6-12-10(7)13;1-10(2,3)14-9(13)12-5-4-8-6-11-7-8;9-5-3-1-2-4(7(10)11)6(5)8(12)13;1-4-8-7(9-5-2)10-6-3;1-5(2,3)4;/h6-8,13-14H,5,9-12H2,1-4H3,(H,21,25);5-7H,3-4H2,1-2H3;5-7H,3-4,12H2,1-2H3;3-6H,2H2,1H3;3-6H,2H2,1H3,(H,11,12,13);8,11H,4-7H2,1-3H3,(H,12,13);1-3,9H,(H,10,11);7H,4-6H2,1-3H3;;1H
InChIKeyROWGEDZDPLXXKS-UHFFFAOYSA-N
XLogP18.13
TPSA502.58 Ų
H-Bond Donors7
H-Bond Acceptors32
Rotatable Bonds30
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001941.19
LogP ≤ 518.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-(azetidin-3-yl)ethyl]carbamate;tert-butyl N-[2-[1-(8-ethoxyquinazolin-4-yl)azetidin-3-yl]ethyl]carbamate;4-chloro-8-ethoxyquinazoline;diethoxymethoxyethane;8-ethoxy-3H-quinazolin-4-one;ethyl 2-amino-3-ethoxybenzoate;ethyl 3-ethoxy-2-nitrobenzoate;3-hydroxy-2-nitrobenzoic acid;phosphoryl trichloride;hydrochloride with MolForge

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Related Compounds

2-amino-3-methoxybenzoic acid;tert-butyl N-[2-(azetidin-3-yl)ethyl]carbamate;tert-butyl N-[2-[1-(8-methoxyquinazolin-4-yl)azetidin-3-yl]ethyl]carbamate;tert-butyl N-[2-[1-(8-methoxyquinazolin-4-yl)azetidin-3-yl]ethylsulfamoyl]carbamate;4-chloro-8-methoxyquinazoline;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate;8-methoxy-3H-quinazolin-4-one;2-[1-(8-methoxyquinazolin-4-yl)azetidin-3-yl]ethanamine;8-methoxy-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;phosphoryl trichloride;2,2,2-trifluoroacetic acid;hydrochloride
CID 165077232
2-amino-3-methoxy-5-methylbenzoic acid;4-chloro-8-methoxy-6-methylquinazoline;8-methoxy-6-methyl-3H-quinazolin-4-one;8-methoxy-6-methyl-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;3-[2-(sulfamoylamino)ethyl]azetidine
CID 165016789
2-amino-5-fluoro-3-methoxybenzoic acid;4-chloro-6-fluoro-8-methoxyquinazoline;6-fluoro-8-methoxy-3H-quinazolin-4-one;6-fluoro-8-methoxy-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline;3-[2-(sulfamoylamino)ethyl]azetidine
CID 165047479

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(azetidin-3-yl)ethyl]carbamate;tert-butyl N-[2-[1-(8-ethoxyquinazolin-4-yl)azetidin-3-yl]ethyl]carbamate;4-chloro-8-ethoxyquinazoline;diethoxymethoxyethane;8-ethoxy-3H-quinazolin-4-one;ethyl 2-amino-3-ethoxybenzoate;ethyl 3-ethoxy-2-nitrobenzoate;3-hydroxy-2-nitrobenzoic acid;phosphoryl trichloride;hydrochloride?
The IUPAC name of tert-butyl N-[2-(azetidin-3-yl)ethyl]carbamate;tert-butyl N-[2-[1-(8-ethoxyquinazolin-4-yl)azetidin-3-yl]ethyl]carbamate;4-chloro-8-ethoxyquinazoline;diethoxymethoxyethane;8-ethoxy-3H-quinazolin-4-one;ethyl 2-amino-3-ethoxybenzoate;ethyl 3-ethoxy-2-nitrobenzoate;3-hydroxy-2-nitrobenzoic acid;phosphoryl trichloride;hydrochloride (CID 165044483) is tert-butyl N-[2-(azetidin-3-yl)ethyl]carbamate;tert-butyl N-[2-[1-(8-ethoxyquinazolin-4-yl)azetidin-3-yl]ethyl]carbamate;4-chloro-8-ethoxyquinazoline;diethoxymethoxyethane;8-ethoxy-3H-quinazolin-4-one;ethyl 2-amino-3-ethoxybenzoate;ethyl 3-ethoxy-2-nitrobenzoate;3-hydroxy-2-nitrobenzoic acid;phosphoryl trichloride;hydrochloride.
What is the SMILES notation for tert-butyl N-[2-(azetidin-3-yl)ethyl]carbamate;tert-butyl N-[2-[1-(8-ethoxyquinazolin-4-yl)azetidin-3-yl]ethyl]carbamate;4-chloro-8-ethoxyquinazoline;diethoxymethoxyethane;8-ethoxy-3H-quinazolin-4-one;ethyl 2-amino-3-ethoxybenzoate;ethyl 3-ethoxy-2-nitrobenzoate;3-hydroxy-2-nitrobenzoic acid;phosphoryl trichloride;hydrochloride?
The canonical SMILES for tert-butyl N-[2-(azetidin-3-yl)ethyl]carbamate;tert-butyl N-[2-[1-(8-ethoxyquinazolin-4-yl)azetidin-3-yl]ethyl]carbamate;4-chloro-8-ethoxyquinazoline;diethoxymethoxyethane;8-ethoxy-3H-quinazolin-4-one;ethyl 2-amino-3-ethoxybenzoate;ethyl 3-ethoxy-2-nitrobenzoate;3-hydroxy-2-nitrobenzoic acid;phosphoryl trichloride;hydrochloride is CC(C)(C)OC(=O)NCCC1CNC1.CCOC(=O)c1cccc(OCC)c1N.CCOC(=O)c1cccc(OCC)c1[N+](=O)[O-].CCOC(OCC)OCC.CCOc1cccc2c(=O)[nH]cnc12.CCOc1cccc2c(Cl)ncnc12.CCOc1cccc2c(N3CC(CCNC(=O)OC(C)(C)C)C3)ncnc12.Cl.O=C(O)c1cccc(O)c1[N+](=O)[O-].O=P(Cl)(Cl)Cl.
What is the InChIKey of tert-butyl N-[2-(azetidin-3-yl)ethyl]carbamate;tert-butyl N-[2-[1-(8-ethoxyquinazolin-4-yl)azetidin-3-yl]ethyl]carbamate;4-chloro-8-ethoxyquinazoline;diethoxymethoxyethane;8-ethoxy-3H-quinazolin-4-one;ethyl 2-amino-3-ethoxybenzoate;ethyl 3-ethoxy-2-nitrobenzoate;3-hydroxy-2-nitrobenzoic acid;phosphoryl trichloride;hydrochloride?
The InChIKey is ROWGEDZDPLXXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3.C11H13NO5.C11H15NO3.C10H9ClN2O.C10H10N2O2.C10H20N2O2.C7H5NO5.C7H16O3.Cl3OP.ClH/c1-5-26-16-8-6-7-15-17(16)22-13-23-18(15)24-11-14(12-24)9-10-21-19(25)27-20(2,3)4;1-3-16-9-7-5-6-8(10(9)12(14)15)11(13)17-4-2;1-3-14-9-7-5-6-8(10(9)12)11(13)15-4-2;1-2-14-8-5-3-4-7-9(8)12-6-13-10(7)11;1-2-14-8-5-3-4-7-9(8)11-6-12-10(7)13;1-10(2,3)14-9(13)12-5-4-8-6-11-7-8;9-5-3-1-2-4(7(10)11)6(5)8(12)13;1-4-8-7(9-5-2)10-6-3;1-5(2,3)4;/h6-8,13-14H,5,9-12H2,1-4H3,(H,21,25);5-7H,3-4H2,1-2H3;5-7H,3-4,12H2,1-2H3;3-6H,2H2,1H3;3-6H,2H2,1H3,(H,11,12,13);8,11H,4-7H2,1-3H3,(H,12,13);1-3,9H,(H,10,11);7H,4-6H2,1-3H3;;1H.
What are the key properties of tert-butyl N-[2-(azetidin-3-yl)ethyl]carbamate;tert-butyl N-[2-[1-(8-ethoxyquinazolin-4-yl)azetidin-3-yl]ethyl]carbamate;4-chloro-8-ethoxyquinazoline;diethoxymethoxyethane;8-ethoxy-3H-quinazolin-4-one;ethyl 2-amino-3-ethoxybenzoate;ethyl 3-ethoxy-2-nitrobenzoate;3-hydroxy-2-nitrobenzoic acid;phosphoryl trichloride;hydrochloride?
tert-butyl N-[2-(azetidin-3-yl)ethyl]carbamate;tert-butyl N-[2-[1-(8-ethoxyquinazolin-4-yl)azetidin-3-yl]ethyl]carbamate;4-chloro-8-ethoxyquinazoline;diethoxymethoxyethane;8-ethoxy-3H-quinazolin-4-one;ethyl 2-amino-3-ethoxybenzoate;ethyl 3-ethoxy-2-nitrobenzoate;3-hydroxy-2-nitrobenzoic acid;phosphoryl trichloride;hydrochloride has a molecular weight of 1941.19 g/mol, XLogP of 18.13, 30 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(azetidin-3-yl)ethyl]carbamate;tert-butyl N-[2-[1-(8-ethoxyquinazolin-4-yl)azetidin-3-yl]ethyl]carbamate;4-chloro-8-ethoxyquinazoline;diethoxymethoxyethane;8-ethoxy-3H-quinazolin-4-one;ethyl 2-amino-3-ethoxybenzoate;ethyl 3-ethoxy-2-nitrobenzoate;3-hydroxy-2-nitrobenzoic acid;phosphoryl trichloride;hydrochloride is sourced from PubChem (CID 165044483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).