2-(azetidin-3-yl)-6-methyl-1H-benzimidazole;tert-butyl 3-formyloxyazetidine-1-carboxylate;tert-butyl 3-(6-methyl-1H-benzimidazol-2-yl)azetidine-1-carboxylate;2-[1-(3-chloro-5-phenyl-4-pyridinyl)azetidin-3-yl]-6-methyl-1H-benzimidazole;bis(2-[1-(3,5-dichloro-4-pyridinyl)azetidin-3-yl]-6-methyl-1H-benzimidazole);4-methylbenzene-1,2-diamine;phenylboronic acid;3,4,5-trichloropyridine

C108H115BCl8N22O8 — CID 157288012

IUPAC2-(azetidin-3-yl)-6-methyl-1H-benzimidazole;tert-butyl 3-formyloxyazetidine-1-carboxylate;tert-butyl 3-(6-methyl-1H-benzimidazol-2-yl)azetidine-1-carboxylate;2-[1-(3-chloro-5-phenyl-4-pyridinyl)azetidin-3-yl]-6-methyl-1H-benzimidazole;bis(2-[1-(3,5-dichloro-4-pyridinyl)azetidin-3-yl]-6-methyl-1H-benzimidazole);4-methylbenzene-1,2-diamine;phenylboronic acid;3,4,5-trichloropyridine
SMILESCC(C)(C)OC(=O)N1CC(OC=O)C1.Cc1ccc(N)c(N)c1.Cc1ccc2nc(C3CN(C(=O)OC(C)(C)C)C3)[nH]c2c1.Cc1ccc2nc(C3CN(c4c(Cl)cncc4-c4ccccc4)C3)[nH]c2c1.Cc1ccc2nc(C3CN(c4c(Cl)cncc4Cl)C3)[nH]c2c1.Cc1ccc2nc(C3CN(c4c(Cl)cncc4Cl)C3)[nH]c2c1.Cc1ccc2nc(C3CNC3)[nH]c2c1.Clc1cncc(Cl)c1Cl.OB(O)c1ccccc1
InChIInChI=1S/C22H19ClN4.2C16H14Cl2N4.C16H21N3O2.C11H13N3.C9H15NO4.C7H10N2.C6H7BO2.C5H2Cl3N/c1-14-7-8-19-20(9-14)26-22(25-19)16-12-27(13-16)21-17(10-24-11-18(21)23)15-5-3-2-4-6-15;2*1-9-2-3-13-14(4-9)21-16(20-13)10-7-22(8-10)15-11(17)5-19-6-12(15)18;1-10-5-6-12-13(7-10)18-14(17-12)11-8-19(9-11)15(20)21-16(2,3)4;1-7-2-3-9-10(4-7)14-11(13-9)8-5-12-6-8;1-9(2,3)14-8(12)10-4-7(5-10)13-6-11;1-5-2-3-6(8)7(9)4-5;8-7(9)6-4-2-1-3-5-6;6-3-1-9-2-4(7)5(3)8/h2-11,16H,12-13H2,1H3,(H,25,26);2*2-6,10H,7-8H2,1H3,(H,20,21);5-7,11H,8-9H2,1-4H3,(H,17,18);2-4,8,12H,5-6H2,1H3,(H,13,14);6-7H,4-5H2,1-3H3;2-4H,8-9H2,1H3;1-5,8-9H;1-2H
InChIKeyBALVDTBDZFEZNJ-UHFFFAOYSA-N
MW2143.69 g/mol
LogP22.65
Rot. Bonds12

About 2-(azetidin-3-yl)-6-methyl-1H-benzimidazole;tert-butyl 3-formyloxyazetidine-1-carboxylate;tert-butyl 3-(6-methyl-1H-benzimidazol-2-yl)azetidine-1-carboxylate;2-[1-(3-chloro-5-phenyl-4-pyridinyl)azetidin-3-yl]-6-methyl-1H-benzimidazole;bis(2-[1-(3,5-dichloro-4-pyridinyl)azetidin-3-yl]-6-methyl-1H-benzimidazole);4-methylbenzene-1,2-diamine;phenylboronic acid;3,4,5-trichloropyridine

2-(azetidin-3-yl)-6-methyl-1H-benzimidazole;tert-butyl 3-formyloxyazetidine-1-carboxylate;tert-butyl 3-(6-methyl-1H-benzimidazol-2-yl)azetidine-1-carboxylate;2-[1-(3-chloro-5-phenyl-4-pyridinyl)azetidin-3-yl]-6-methyl-1H-benzimidazole;bis(2-[1-(3,5-dichloro-4-pyridinyl)azetidin-3-yl]-6-methyl-1H-benzimidazole);4-methylbenzene-1,2-diamine;phenylboronic acid;3,4,5-trichloropyridine (PubChem CID 157288012) has the molecular formula C108H115BCl8N22O8 and a molecular weight of 2143.69 g/mol. Its IUPAC name is 2-(azetidin-3-yl)-6-methyl-1H-benzimidazole;tert-butyl 3-formyloxyazetidine-1-carboxylate;tert-butyl 3-(6-methyl-1H-benzimidazol-2-yl)azetidine-1-carboxylate;2-[1-(3-chloro-5-phenyl-4-pyridinyl)azetidin-3-yl]-6-methyl-1H-benzimidazole;bis(2-[1-(3,5-dichloro-4-pyridinyl)azetidin-3-yl]-6-methyl-1H-benzimidazole);4-methylbenzene-1,2-diamine;phenylboronic acid;3,4,5-trichloropyridine.

Molecular Properties

Compound Name2-(azetidin-3-yl)-6-methyl-1H-benzimidazole;tert-butyl 3-formyloxyazetidine-1-carboxylate;tert-butyl 3-(6-methyl-1H-benzimidazol-2-yl)azetidine-1-carboxylate;2-[1-(3-chloro-5-phenyl-4-pyridinyl)azetidin-3-yl]-6-methyl-1H-benzimidazole;bis(2-[1-(3,5-dichloro-4-pyridinyl)azetidin-3-yl]-6-methyl-1H-benzimidazole);4-methylbenzene-1,2-diamine;phenylboronic acid;3,4,5-trichloropyridine
PubChem CID157288012
Molecular FormulaC108H115BCl8N22O8
Molecular Weight2143.69 g/mol
Exact Mass2138.69
IUPAC Name2-(azetidin-3-yl)-6-methyl-1H-benzimidazole;tert-butyl 3-formyloxyazetidine-1-carboxylate;tert-butyl 3-(6-methyl-1H-benzimidazol-2-yl)azetidine-1-carboxylate;2-[1-(3-chloro-5-phenyl-4-pyridinyl)azetidin-3-yl]-6-methyl-1H-benzimidazole;bis(2-[1-(3,5-dichloro-4-pyridinyl)azetidin-3-yl]-6-methyl-1H-benzimidazole);4-methylbenzene-1,2-diamine;phenylboronic acid;3,4,5-trichloropyridine
SMILESCC(C)(C)OC(=O)N1CC(OC=O)C1.Cc1ccc(N)c(N)c1.Cc1ccc2nc(C3CN(C(=O)OC(C)(C)C)C3)[nH]c2c1.Cc1ccc2nc(C3CN(c4c(Cl)cncc4-c4ccccc4)C3)[nH]c2c1.Cc1ccc2nc(C3CN(c4c(Cl)cncc4Cl)C3)[nH]c2c1.Cc1ccc2nc(C3CN(c4c(Cl)cncc4Cl)C3)[nH]c2c1.Cc1ccc2nc(C3CNC3)[nH]c2c1.Clc1cncc(Cl)c1Cl.OB(O)c1ccccc1
InChIInChI=1S/C22H19ClN4.2C16H14Cl2N4.C16H21N3O2.C11H13N3.C9H15NO4.C7H10N2.C6H7BO2.C5H2Cl3N/c1-14-7-8-19-20(9-14)26-22(25-19)16-12-27(13-16)21-17(10-24-11-18(21)23)15-5-3-2-4-6-15;2*1-9-2-3-13-14(4-9)21-16(20-13)10-7-22(8-10)15-11(17)5-19-6-12(15)18;1-10-5-6-12-13(7-10)18-14(17-12)11-8-19(9-11)15(20)21-16(2,3)4;1-7-2-3-9-10(4-7)14-11(13-9)8-5-12-6-8;1-9(2,3)14-8(12)10-4-7(5-10)13-6-11;1-5-2-3-6(8)7(9)4-5;8-7(9)6-4-2-1-3-5-6;6-3-1-9-2-4(7)5(3)8/h2-11,16H,12-13H2,1H3,(H,25,26);2*2-6,10H,7-8H2,1H3,(H,20,21);5-7,11H,8-9H2,1-4H3,(H,17,18);2-4,8,12H,5-6H2,1H3,(H,13,14);6-7H,4-5H2,1-3H3;2-4H,8-9H2,1H3;1-5,8-9H;1-2H
InChIKeyBALVDTBDZFEZNJ-UHFFFAOYSA-N
XLogP22.65
TPSA394.59 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds12
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002143.69
LogP ≤ 522.65
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-(azetidin-3-yl)-6-methyl-1H-benzimidazole;tert-butyl 3-formyloxyazetidine-1-carboxylate;tert-butyl 3-(6-methyl-1H-benzimidazol-2-yl)azetidine-1-carboxylate;2-[1-(3-chloro-5-phenyl-4-pyridinyl)azetidin-3-yl]-6-methyl-1H-benzimidazole;bis(2-[1-(3,5-dichloro-4-pyridinyl)azetidin-3-yl]-6-methyl-1H-benzimidazole);4-methylbenzene-1,2-diamine;phenylboronic acid;3,4,5-trichloropyridine with MolForge

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Related Compounds

acetyl chloride;1-[4-[3-[1-(1H-benzimidazole-2-carbonyl)azetidin-3-yl]pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;1-[4-[3-[1-(1H-benzimidazole-2-carbonyl)azetidin-3-yl]pyrazin-2-yl]piperidin-1-yl]ethanone;1H-benzimidazol-2-yl-[3-(3-chloropyrazin-2-yl)azetidin-1-yl]methanone;1H-benzimidazol-2-yl-[3-[3-(1,2,3,6-tetrahydropyridin-4-yl)pyrazin-2-yl]azetidin-1-yl]methanone;tert-butyl 4-[3-[1-(1H-benzimidazole-2-carbonyl)azetidin-3-yl]pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;carbanide;methanol;palladium;hydrochloride
CID 157360705
1-[[1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-hydroxypyrrolidin-3-yl]methyl]pyrrolidin-2-one;1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-[(2-methylimidazol-1-yl)methyl]pyrrolidin-3-ol;4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-6-(4-methylpiperazin-1-yl)-1,4-oxazepane;1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-pyrimidin-2-ylpyrrolidin-3-ol;N-[(3R)-1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]pyrrolidin-3-yl]acetamide;2-[5-chloro-2-[3-(1-methylimidazol-2-yl)piperidin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-(3-pyridin-2-ylazetidin-1-yl)-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-[3-(3H-pyrrol-2-yl)azetidin-1-yl]-4-pyridinyl]-1-methylbenzimidazole
CID 158314849
tert-butyl 4-formyloxypiperidine-1-carboxylate;tert-butyl 4-(6-isocyano-1H-benzimidazol-2-yl)piperidine-1-carboxylate;2-[1-(3-chloropyrazin-2-yl)piperidin-4-yl]-6-isocyano-1H-benzimidazole;2,3-dichloropyrazine;4-isocyanobenzene-1,2-diamine;bis(6-isocyano-2-[1-(3-phenylpyrazin-2-yl)piperidin-4-yl]-1H-benzimidazole);6-isocyano-2-piperidin-4-yl-1H-benzimidazole;phenylboronic acid
CID 160976678

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-yl)-6-methyl-1H-benzimidazole;tert-butyl 3-formyloxyazetidine-1-carboxylate;tert-butyl 3-(6-methyl-1H-benzimidazol-2-yl)azetidine-1-carboxylate;2-[1-(3-chloro-5-phenyl-4-pyridinyl)azetidin-3-yl]-6-methyl-1H-benzimidazole;bis(2-[1-(3,5-dichloro-4-pyridinyl)azetidin-3-yl]-6-methyl-1H-benzimidazole);4-methylbenzene-1,2-diamine;phenylboronic acid;3,4,5-trichloropyridine?
The IUPAC name of 2-(azetidin-3-yl)-6-methyl-1H-benzimidazole;tert-butyl 3-formyloxyazetidine-1-carboxylate;tert-butyl 3-(6-methyl-1H-benzimidazol-2-yl)azetidine-1-carboxylate;2-[1-(3-chloro-5-phenyl-4-pyridinyl)azetidin-3-yl]-6-methyl-1H-benzimidazole;bis(2-[1-(3,5-dichloro-4-pyridinyl)azetidin-3-yl]-6-methyl-1H-benzimidazole);4-methylbenzene-1,2-diamine;phenylboronic acid;3,4,5-trichloropyridine (CID 157288012) is 2-(azetidin-3-yl)-6-methyl-1H-benzimidazole;tert-butyl 3-formyloxyazetidine-1-carboxylate;tert-butyl 3-(6-methyl-1H-benzimidazol-2-yl)azetidine-1-carboxylate;2-[1-(3-chloro-5-phenyl-4-pyridinyl)azetidin-3-yl]-6-methyl-1H-benzimidazole;bis(2-[1-(3,5-dichloro-4-pyridinyl)azetidin-3-yl]-6-methyl-1H-benzimidazole);4-methylbenzene-1,2-diamine;phenylboronic acid;3,4,5-trichloropyridine.
What is the SMILES notation for 2-(azetidin-3-yl)-6-methyl-1H-benzimidazole;tert-butyl 3-formyloxyazetidine-1-carboxylate;tert-butyl 3-(6-methyl-1H-benzimidazol-2-yl)azetidine-1-carboxylate;2-[1-(3-chloro-5-phenyl-4-pyridinyl)azetidin-3-yl]-6-methyl-1H-benzimidazole;bis(2-[1-(3,5-dichloro-4-pyridinyl)azetidin-3-yl]-6-methyl-1H-benzimidazole);4-methylbenzene-1,2-diamine;phenylboronic acid;3,4,5-trichloropyridine?
The canonical SMILES for 2-(azetidin-3-yl)-6-methyl-1H-benzimidazole;tert-butyl 3-formyloxyazetidine-1-carboxylate;tert-butyl 3-(6-methyl-1H-benzimidazol-2-yl)azetidine-1-carboxylate;2-[1-(3-chloro-5-phenyl-4-pyridinyl)azetidin-3-yl]-6-methyl-1H-benzimidazole;bis(2-[1-(3,5-dichloro-4-pyridinyl)azetidin-3-yl]-6-methyl-1H-benzimidazole);4-methylbenzene-1,2-diamine;phenylboronic acid;3,4,5-trichloropyridine is CC(C)(C)OC(=O)N1CC(OC=O)C1.Cc1ccc(N)c(N)c1.Cc1ccc2nc(C3CN(C(=O)OC(C)(C)C)C3)[nH]c2c1.Cc1ccc2nc(C3CN(c4c(Cl)cncc4-c4ccccc4)C3)[nH]c2c1.Cc1ccc2nc(C3CN(c4c(Cl)cncc4Cl)C3)[nH]c2c1.Cc1ccc2nc(C3CN(c4c(Cl)cncc4Cl)C3)[nH]c2c1.Cc1ccc2nc(C3CNC3)[nH]c2c1.Clc1cncc(Cl)c1Cl.OB(O)c1ccccc1.
What is the InChIKey of 2-(azetidin-3-yl)-6-methyl-1H-benzimidazole;tert-butyl 3-formyloxyazetidine-1-carboxylate;tert-butyl 3-(6-methyl-1H-benzimidazol-2-yl)azetidine-1-carboxylate;2-[1-(3-chloro-5-phenyl-4-pyridinyl)azetidin-3-yl]-6-methyl-1H-benzimidazole;bis(2-[1-(3,5-dichloro-4-pyridinyl)azetidin-3-yl]-6-methyl-1H-benzimidazole);4-methylbenzene-1,2-diamine;phenylboronic acid;3,4,5-trichloropyridine?
The InChIKey is BALVDTBDZFEZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4.2C16H14Cl2N4.C16H21N3O2.C11H13N3.C9H15NO4.C7H10N2.C6H7BO2.C5H2Cl3N/c1-14-7-8-19-20(9-14)26-22(25-19)16-12-27(13-16)21-17(10-24-11-18(21)23)15-5-3-2-4-6-15;2*1-9-2-3-13-14(4-9)21-16(20-13)10-7-22(8-10)15-11(17)5-19-6-12(15)18;1-10-5-6-12-13(7-10)18-14(17-12)11-8-19(9-11)15(20)21-16(2,3)4;1-7-2-3-9-10(4-7)14-11(13-9)8-5-12-6-8;1-9(2,3)14-8(12)10-4-7(5-10)13-6-11;1-5-2-3-6(8)7(9)4-5;8-7(9)6-4-2-1-3-5-6;6-3-1-9-2-4(7)5(3)8/h2-11,16H,12-13H2,1H3,(H,25,26);2*2-6,10H,7-8H2,1H3,(H,20,21);5-7,11H,8-9H2,1-4H3,(H,17,18);2-4,8,12H,5-6H2,1H3,(H,13,14);6-7H,4-5H2,1-3H3;2-4H,8-9H2,1H3;1-5,8-9H;1-2H.
What are the key properties of 2-(azetidin-3-yl)-6-methyl-1H-benzimidazole;tert-butyl 3-formyloxyazetidine-1-carboxylate;tert-butyl 3-(6-methyl-1H-benzimidazol-2-yl)azetidine-1-carboxylate;2-[1-(3-chloro-5-phenyl-4-pyridinyl)azetidin-3-yl]-6-methyl-1H-benzimidazole;bis(2-[1-(3,5-dichloro-4-pyridinyl)azetidin-3-yl]-6-methyl-1H-benzimidazole);4-methylbenzene-1,2-diamine;phenylboronic acid;3,4,5-trichloropyridine?
2-(azetidin-3-yl)-6-methyl-1H-benzimidazole;tert-butyl 3-formyloxyazetidine-1-carboxylate;tert-butyl 3-(6-methyl-1H-benzimidazol-2-yl)azetidine-1-carboxylate;2-[1-(3-chloro-5-phenyl-4-pyridinyl)azetidin-3-yl]-6-methyl-1H-benzimidazole;bis(2-[1-(3,5-dichloro-4-pyridinyl)azetidin-3-yl]-6-methyl-1H-benzimidazole);4-methylbenzene-1,2-diamine;phenylboronic acid;3,4,5-trichloropyridine has a molecular weight of 2143.69 g/mol, XLogP of 22.65, 12 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-yl)-6-methyl-1H-benzimidazole;tert-butyl 3-formyloxyazetidine-1-carboxylate;tert-butyl 3-(6-methyl-1H-benzimidazol-2-yl)azetidine-1-carboxylate;2-[1-(3-chloro-5-phenyl-4-pyridinyl)azetidin-3-yl]-6-methyl-1H-benzimidazole;bis(2-[1-(3,5-dichloro-4-pyridinyl)azetidin-3-yl]-6-methyl-1H-benzimidazole);4-methylbenzene-1,2-diamine;phenylboronic acid;3,4,5-trichloropyridine is sourced from PubChem (CID 157288012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).