4-bromobenzoic acid;4-bromo-N,N-diethylbenzamide;4-(4-chloro-1,6-naphthyridin-2-yl)-N,N-diethylbenzamide;2,4-dichloro-1,6-naphthyridine;N,N-diethyl-4-[4-(3-morpholin-4-ylpropylamino)-1,6-naphthyridin-2-yl]benzamide;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;N-ethylethanamine;3-morpholin-4-ylpropan-1-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C111H151B3Br2Cl3N15O14 — CID 161429488

IUPAC4-bromobenzoic acid;4-bromo-N,N-diethylbenzamide;4-(4-chloro-1,6-naphthyridin-2-yl)-N,N-diethylbenzamide;2,4-dichloro-1,6-naphthyridine;N,N-diethyl-4-[4-(3-morpholin-4-ylpropylamino)-1,6-naphthyridin-2-yl]benzamide;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;N-ethylethanamine;3-morpholin-4-ylpropan-1-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCN(CC)C(=O)c1ccc(-c2cc(Cl)c3cnccc3n2)cc1.CCN(CC)C(=O)c1ccc(-c2cc(NCCCN3CCOCC3)c3cnccc3n2)cc1.CCN(CC)C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CCN(CC)C(=O)c1ccc(Br)cc1.CCNCC.Clc1cc(Cl)c2cnccc2n1.NCCCN1CCOCC1.O=C(O)c1ccc(Br)cc1
InChIInChI=1S/C26H33N5O2.C19H18ClN3O.C17H26BNO3.C12H24B2O4.C11H14BrNO.C8H4Cl2N2.C7H5BrO2.C7H16N2O.C4H11N/c1-3-31(4-2)26(32)21-8-6-20(7-9-21)24-18-25(22-19-27-12-10-23(22)29-24)28-11-5-13-30-14-16-33-17-15-30;1-3-23(4-2)19(24)14-7-5-13(6-8-14)18-11-16(20)15-12-21-10-9-17(15)22-18;1-7-19(8-2)15(20)13-9-11-14(12-10-13)18-21-16(3,4)17(5,6)22-18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-3-13(4-2)11(14)9-5-7-10(12)8-6-9;9-6-3-8(10)12-7-1-2-11-4-5(6)7;8-6-3-1-5(2-4-6)7(9)10;8-2-1-3-9-4-6-10-7-5-9;1-3-5-4-2/h6-10,12,18-19H,3-5,11,13-17H2,1-2H3,(H,28,29);5-12H,3-4H2,1-2H3;9-12H,7-8H2,1-6H3;1-8H3;5-8H,3-4H2,1-2H3;1-4H;1-4H,(H,9,10);1-8H2;5H,3-4H2,1-2H3
InChIKeyVXUYNIZGRHFBHY-UHFFFAOYSA-N
MW2218.12 g/mol
LogP21.36
Rot. Bonds27

About 4-bromobenzoic acid;4-bromo-N,N-diethylbenzamide;4-(4-chloro-1,6-naphthyridin-2-yl)-N,N-diethylbenzamide;2,4-dichloro-1,6-naphthyridine;N,N-diethyl-4-[4-(3-morpholin-4-ylpropylamino)-1,6-naphthyridin-2-yl]benzamide;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;N-ethylethanamine;3-morpholin-4-ylpropan-1-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

4-bromobenzoic acid;4-bromo-N,N-diethylbenzamide;4-(4-chloro-1,6-naphthyridin-2-yl)-N,N-diethylbenzamide;2,4-dichloro-1,6-naphthyridine;N,N-diethyl-4-[4-(3-morpholin-4-ylpropylamino)-1,6-naphthyridin-2-yl]benzamide;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;N-ethylethanamine;3-morpholin-4-ylpropan-1-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 161429488) has the molecular formula C111H151B3Br2Cl3N15O14 and a molecular weight of 2218.12 g/mol. Its IUPAC name is 4-bromobenzoic acid;4-bromo-N,N-diethylbenzamide;4-(4-chloro-1,6-naphthyridin-2-yl)-N,N-diethylbenzamide;2,4-dichloro-1,6-naphthyridine;N,N-diethyl-4-[4-(3-morpholin-4-ylpropylamino)-1,6-naphthyridin-2-yl]benzamide;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;N-ethylethanamine;3-morpholin-4-ylpropan-1-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4-bromobenzoic acid;4-bromo-N,N-diethylbenzamide;4-(4-chloro-1,6-naphthyridin-2-yl)-N,N-diethylbenzamide;2,4-dichloro-1,6-naphthyridine;N,N-diethyl-4-[4-(3-morpholin-4-ylpropylamino)-1,6-naphthyridin-2-yl]benzamide;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;N-ethylethanamine;3-morpholin-4-ylpropan-1-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID161429488
Molecular FormulaC111H151B3Br2Cl3N15O14
Molecular Weight2218.12 g/mol
Exact Mass2213.93
IUPAC Name4-bromobenzoic acid;4-bromo-N,N-diethylbenzamide;4-(4-chloro-1,6-naphthyridin-2-yl)-N,N-diethylbenzamide;2,4-dichloro-1,6-naphthyridine;N,N-diethyl-4-[4-(3-morpholin-4-ylpropylamino)-1,6-naphthyridin-2-yl]benzamide;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;N-ethylethanamine;3-morpholin-4-ylpropan-1-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCN(CC)C(=O)c1ccc(-c2cc(Cl)c3cnccc3n2)cc1.CCN(CC)C(=O)c1ccc(-c2cc(NCCCN3CCOCC3)c3cnccc3n2)cc1.CCN(CC)C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CCN(CC)C(=O)c1ccc(Br)cc1.CCNCC.Clc1cc(Cl)c2cnccc2n1.NCCCN1CCOCC1.O=C(O)c1ccc(Br)cc1
InChIInChI=1S/C26H33N5O2.C19H18ClN3O.C17H26BNO3.C12H24B2O4.C11H14BrNO.C8H4Cl2N2.C7H5BrO2.C7H16N2O.C4H11N/c1-3-31(4-2)26(32)21-8-6-20(7-9-21)24-18-25(22-19-27-12-10-23(22)29-24)28-11-5-13-30-14-16-33-17-15-30;1-3-23(4-2)19(24)14-7-5-13(6-8-14)18-11-16(20)15-12-21-10-9-17(15)22-18;1-7-19(8-2)15(20)13-9-11-14(12-10-13)18-21-16(3,4)17(5,6)22-18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-3-13(4-2)11(14)9-5-7-10(12)8-6-9;9-6-3-8(10)12-7-1-2-11-4-5(6)7;8-6-3-1-5(2-4-6)7(9)10;8-2-1-3-9-4-6-10-7-5-9;1-3-5-4-2/h6-10,12,18-19H,3-5,11,13-17H2,1-2H3,(H,28,29);5-12H,3-4H2,1-2H3;9-12H,7-8H2,1-6H3;1-8H3;5-8H,3-4H2,1-2H3;1-4H;1-4H,(H,9,10);1-8H2;5H,3-4H2,1-2H3
InChIKeyVXUYNIZGRHFBHY-UHFFFAOYSA-N
XLogP21.36
TPSA326.28 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds27
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002218.12
LogP ≤ 521.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-bromobenzoic acid;4-bromo-N,N-diethylbenzamide;4-(4-chloro-1,6-naphthyridin-2-yl)-N,N-diethylbenzamide;2,4-dichloro-1,6-naphthyridine;N,N-diethyl-4-[4-(3-morpholin-4-ylpropylamino)-1,6-naphthyridin-2-yl]benzamide;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;N-ethylethanamine;3-morpholin-4-ylpropan-1-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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Related Compounds

4-(5-Bromo-3-pyridinyl)-3-chlorobenzoic acid;[4-(5-bromo-3-pyridinyl)-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;4-chloro-2-(4,4-difluorocyclohexen-1-yl)pyridine;[3-chloro-4-[5-[2-(4,4-difluorocyclohexen-1-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;(2-chloro-4-methoxycarbonylphenyl)boronic acid;[3-chloro-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;3,5-dibromopyridine;methyl 4-(5-bromo-3-pyridinyl)-3-chlorobenzoate;piperidin-4-ol
CID 157797949
4-bromo-N,N-diethyl-3-(trifluoromethyl)benzamide;4-bromo-3-(trifluoromethyl)benzoic acid;2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;2,4-dichloro-1,6-naphthyridine;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzamide;N-ethylethanamine;3-piperidin-1-ylpropan-1-amine
CID 160739624
2-Amino-1-[2-[4-[4-(2-hydroxyethylamino)phenyl]phenyl]-1,6-naphthyridin-4-yl]ethanone;azane;2-(4-bromophenyl)-1,6-naphthyridine-4-carboxylic acid;deuterium monohydride;hydrazine;2-[4-[4-(2-hydroxyethylamino)phenyl]phenyl]-1,6-naphthyridine-4-carboxylic acid;methane;methyl 2-(4-bromophenyl)-1,6-naphthyridine-4-carboxylate;methyl 2-[4-[4-(2-hydroxyethylamino)phenyl]phenyl]-1,6-naphthyridine-4-carboxylate;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol;dihydrate
CID 157640929
8-bromo-1,6-naphthyridine-2-carboxylic acid;8-(2-chlorophenyl)-N-(2-methoxyethyl)-1,6-naphthyridine-2-carboxamide;8-(3-chlorophenyl)-N-(2-methoxyethyl)-1,6-naphthyridine-2-carboxamide
CID 159306994
4-Borono-3-chlorobenzoic acid;4-bromo-2-chloropyridine;[4-[2-(2-tert-butyl-4-pyridinyl)-4-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;2-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;3-chloro-4-(2-chloro-4-pyridinyl)benzoic acid;[3-chloro-4-(2-chloro-4-pyridinyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone;piperidin-4-ol
CID 160221513
lithium;2-chloro-N-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-4-amine;methyl 4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]benzoic acid;hydroxide;hydrate
CID 160674357
4-Bromobenzoic acid;1-(4-bromophenyl)-2-(1-methylpiperidin-4-yl)ethanone;1-[4-(4-chloro-1,6-naphthyridin-2-yl)phenyl]-2-(1-methylpiperidin-4-yl)ethanone;2,4-dichloro-1,6-naphthyridine;bis(1-methylpiperidin-4-amine);2-(1-methylpiperidin-4-yl)-1-[4-[4-[(1-methylpiperidin-4-yl)amino]-1,6-naphthyridin-2-yl]phenyl]ethanone;2-(1-methylpiperidin-4-yl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
CID 161400385

Frequently Asked Questions

What is the IUPAC name of 4-bromobenzoic acid;4-bromo-N,N-diethylbenzamide;4-(4-chloro-1,6-naphthyridin-2-yl)-N,N-diethylbenzamide;2,4-dichloro-1,6-naphthyridine;N,N-diethyl-4-[4-(3-morpholin-4-ylpropylamino)-1,6-naphthyridin-2-yl]benzamide;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;N-ethylethanamine;3-morpholin-4-ylpropan-1-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 4-bromobenzoic acid;4-bromo-N,N-diethylbenzamide;4-(4-chloro-1,6-naphthyridin-2-yl)-N,N-diethylbenzamide;2,4-dichloro-1,6-naphthyridine;N,N-diethyl-4-[4-(3-morpholin-4-ylpropylamino)-1,6-naphthyridin-2-yl]benzamide;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;N-ethylethanamine;3-morpholin-4-ylpropan-1-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 161429488) is 4-bromobenzoic acid;4-bromo-N,N-diethylbenzamide;4-(4-chloro-1,6-naphthyridin-2-yl)-N,N-diethylbenzamide;2,4-dichloro-1,6-naphthyridine;N,N-diethyl-4-[4-(3-morpholin-4-ylpropylamino)-1,6-naphthyridin-2-yl]benzamide;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;N-ethylethanamine;3-morpholin-4-ylpropan-1-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4-bromobenzoic acid;4-bromo-N,N-diethylbenzamide;4-(4-chloro-1,6-naphthyridin-2-yl)-N,N-diethylbenzamide;2,4-dichloro-1,6-naphthyridine;N,N-diethyl-4-[4-(3-morpholin-4-ylpropylamino)-1,6-naphthyridin-2-yl]benzamide;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;N-ethylethanamine;3-morpholin-4-ylpropan-1-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 4-bromobenzoic acid;4-bromo-N,N-diethylbenzamide;4-(4-chloro-1,6-naphthyridin-2-yl)-N,N-diethylbenzamide;2,4-dichloro-1,6-naphthyridine;N,N-diethyl-4-[4-(3-morpholin-4-ylpropylamino)-1,6-naphthyridin-2-yl]benzamide;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;N-ethylethanamine;3-morpholin-4-ylpropan-1-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCN(CC)C(=O)c1ccc(-c2cc(Cl)c3cnccc3n2)cc1.CCN(CC)C(=O)c1ccc(-c2cc(NCCCN3CCOCC3)c3cnccc3n2)cc1.CCN(CC)C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CCN(CC)C(=O)c1ccc(Br)cc1.CCNCC.Clc1cc(Cl)c2cnccc2n1.NCCCN1CCOCC1.O=C(O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromobenzoic acid;4-bromo-N,N-diethylbenzamide;4-(4-chloro-1,6-naphthyridin-2-yl)-N,N-diethylbenzamide;2,4-dichloro-1,6-naphthyridine;N,N-diethyl-4-[4-(3-morpholin-4-ylpropylamino)-1,6-naphthyridin-2-yl]benzamide;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;N-ethylethanamine;3-morpholin-4-ylpropan-1-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is VXUYNIZGRHFBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2.C19H18ClN3O.C17H26BNO3.C12H24B2O4.C11H14BrNO.C8H4Cl2N2.C7H5BrO2.C7H16N2O.C4H11N/c1-3-31(4-2)26(32)21-8-6-20(7-9-21)24-18-25(22-19-27-12-10-23(22)29-24)28-11-5-13-30-14-16-33-17-15-30;1-3-23(4-2)19(24)14-7-5-13(6-8-14)18-11-16(20)15-12-21-10-9-17(15)22-18;1-7-19(8-2)15(20)13-9-11-14(12-10-13)18-21-16(3,4)17(5,6)22-18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-3-13(4-2)11(14)9-5-7-10(12)8-6-9;9-6-3-8(10)12-7-1-2-11-4-5(6)7;8-6-3-1-5(2-4-6)7(9)10;8-2-1-3-9-4-6-10-7-5-9;1-3-5-4-2/h6-10,12,18-19H,3-5,11,13-17H2,1-2H3,(H,28,29);5-12H,3-4H2,1-2H3;9-12H,7-8H2,1-6H3;1-8H3;5-8H,3-4H2,1-2H3;1-4H;1-4H,(H,9,10);1-8H2;5H,3-4H2,1-2H3.
What are the key properties of 4-bromobenzoic acid;4-bromo-N,N-diethylbenzamide;4-(4-chloro-1,6-naphthyridin-2-yl)-N,N-diethylbenzamide;2,4-dichloro-1,6-naphthyridine;N,N-diethyl-4-[4-(3-morpholin-4-ylpropylamino)-1,6-naphthyridin-2-yl]benzamide;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;N-ethylethanamine;3-morpholin-4-ylpropan-1-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
4-bromobenzoic acid;4-bromo-N,N-diethylbenzamide;4-(4-chloro-1,6-naphthyridin-2-yl)-N,N-diethylbenzamide;2,4-dichloro-1,6-naphthyridine;N,N-diethyl-4-[4-(3-morpholin-4-ylpropylamino)-1,6-naphthyridin-2-yl]benzamide;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;N-ethylethanamine;3-morpholin-4-ylpropan-1-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 2218.12 g/mol, XLogP of 21.36, 27 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobenzoic acid;4-bromo-N,N-diethylbenzamide;4-(4-chloro-1,6-naphthyridin-2-yl)-N,N-diethylbenzamide;2,4-dichloro-1,6-naphthyridine;N,N-diethyl-4-[4-(3-morpholin-4-ylpropylamino)-1,6-naphthyridin-2-yl]benzamide;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;N-ethylethanamine;3-morpholin-4-ylpropan-1-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 161429488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).