N-(2-amino-3-methylphenyl)-2-(4-bromonaphthalen-1-yl)acetamide;2-(4-bromonaphthalen-1-yl)acetic acid;2-[(4-bromonaphthalen-1-yl)methyl]-4-methyl-1H-benzimidazole;tert-butyl N-[4-(8-amino-1-bromo-3-propan-2-ylimidazo[1,5-a]pyrazin-5-yl)cyclohex-3-en-1-yl]-N-methylcarbamate;bis(tert-butyl N-[4-[8-amino-1-[4-[(4-methyl-1H-benzimidazol-2-yl)methyl]naphthalen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-5-yl]cyclohex-3-en-1-yl]-N-methylcarbamate);3-methylbenzene-1,2-diamine;4-methyl-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]-1H-benzimidazole

C183H198BBr4N27O11 — CID 159129117

About N-(2-amino-3-methylphenyl)-2-(4-bromonaphthalen-1-yl)acetamide;2-(4-bromonaphthalen-1-yl)acetic acid;2-[(4-bromonaphthalen-1-yl)methyl]-4-methyl-1H-benzimidazole;tert-butyl N-[4-(8-amino-1-bromo-3-propan-2-ylimidazo[1,5-a]pyrazin-5-yl)cyclohex-3-en-1-yl]-N-methylcarbamate;bis(tert-butyl N-[4-[8-amino-1-[4-[(4-methyl-1H-benzimidazol-2-yl)methyl]naphthalen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-5-yl]cyclohex-3-en-1-yl]-N-methylcarbamate);3-methylbenzene-1,2-diamine;4-methyl-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]-1H-benzimidazole

N-(2-amino-3-methylphenyl)-2-(4-bromonaphthalen-1-yl)acetamide;2-(4-bromonaphthalen-1-yl)acetic acid;2-[(4-bromonaphthalen-1-yl)methyl]-4-methyl-1H-benzimidazole;tert-butyl N-[4-(8-amino-1-bromo-3-propan-2-ylimidazo[1,5-a]pyrazin-5-yl)cyclohex-3-en-1-yl]-N-methylcarbamate;bis(tert-butyl N-[4-[8-amino-1-[4-[(4-methyl-1H-benzimidazol-2-yl)methyl]naphthalen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-5-yl]cyclohex-3-en-1-yl]-N-methylcarbamate);3-methylbenzene-1,2-diamine;4-methyl-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]-1H-benzimidazole (PubChem CID 159129117) has the molecular formula C183H198BBr4N27O11 and a molecular weight of 3282.20 g/mol. Its IUPAC name is N-(2-amino-3-methylphenyl)-2-(4-bromonaphthalen-1-yl)acetamide;2-(4-bromonaphthalen-1-yl)acetic acid;2-[(4-bromonaphthalen-1-yl)methyl]-4-methyl-1H-benzimidazole;tert-butyl N-[4-(8-amino-1-bromo-3-propan-2-ylimidazo[1,5-a]pyrazin-5-yl)cyclohex-3-en-1-yl]-N-methylcarbamate;bis(tert-butyl N-[4-[8-amino-1-[4-[(4-methyl-1H-benzimidazol-2-yl)methyl]naphthalen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-5-yl]cyclohex-3-en-1-yl]-N-methylcarbamate);3-methylbenzene-1,2-diamine;4-methyl-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]-1H-benzimidazole.

Molecular Properties

• Compound Name: N-(2-amino-3-methylphenyl)-2-(4-bromonaphthalen-1-yl)acetamide;2-(4-bromonaphthalen-1-yl)acetic acid;2-[(4-bromonaphthalen-1-yl)methyl]-4-methyl-1H-benzimidazole;tert-butyl N-[4-(8-amino-1-bromo-3-propan-2-ylimidazo[1,5-a]pyrazin-5-yl)cyclohex-3-en-1-yl]-N-methylcarbamate;bis(tert-butyl N-[4-[8-amino-1-[4-[(4-methyl-1H-benzimidazol-2-yl)methyl]naphthalen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-5-yl]cyclohex-3-en-1-yl]-N-methylcarbamate);3-methylbenzene-1,2-diamine;4-methyl-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]-1H-benzimidazole
• PubChem CID: 159129117
• Molecular Formula: C183H198BBr4N27O11
• Molecular Weight: 3282.20 g/mol
• Exact Mass: 3276.26
• IUPAC Name: N-(2-amino-3-methylphenyl)-2-(4-bromonaphthalen-1-yl)acetamide;2-(4-bromonaphthalen-1-yl)acetic acid;2-[(4-bromonaphthalen-1-yl)methyl]-4-methyl-1H-benzimidazole;tert-butyl N-[4-(8-amino-1-bromo-3-propan-2-ylimidazo[1,5-a]pyrazin-5-yl)cyclohex-3-en-1-yl]-N-methylcarbamate;bis(tert-butyl N-[4-[8-amino-1-[4-[(4-methyl-1H-benzimidazol-2-yl)methyl]naphthalen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-5-yl]cyclohex-3-en-1-yl]-N-methylcarbamate);3-methylbenzene-1,2-diamine;4-methyl-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]-1H-benzimidazole
• SMILES: CC(C)c1nc(Br)c2c(N)ncc(C3=CCC(N(C)C(=O)OC(C)(C)C)CC3)n12.Cc1cccc(N)c1N.Cc1cccc(NC(=O)Cc2ccc(Br)c3ccccc23)c1N.Cc1cccc2[nH]c(Cc3ccc(-c4nc(C(C)C)n5c(C6=CCC(N(C)C(=O)OC(C)(C)C)CC6)cnc(N)c45)c4ccccc34)nc12.Cc1cccc2[nH]c(Cc3ccc(-c4nc(C(C)C)n5c(C6=CCC(N(C)C(=O)OC(C)(C)C)CC6)cnc(N)c45)c4ccccc34)nc12.Cc1cccc2[nH]c(Cc3ccc(B4OC(C)(C)C(C)(C)O4)c4ccccc34)nc12.Cc1cccc2[nH]c(Cc3ccc(Br)c4ccccc34)nc12.O=C(O)Cc1ccc(Br)c2ccccc12
• InChI: InChI=1S/2C40H45N7O2.C25H27BN2O2.C21H30BrN5O2.C19H17BrN2O.C19H15BrN2.C12H9BrO2.C7H10N2/c2*1-23(2)38-45-35(30-20-17-26(28-12-8-9-13-29(28)30)21-33-43-31-14-10-11-24(3)34(31)44-33)36-37(41)42-22-32(47(36)38)25-15-18-27(19-16-25)46(7)39(48)49-40(4,5)6;1-16-9-8-12-21-23(16)28-22(27-21)15-17-13-14-20(19-11-7-6-10-18(17)19)26-29-24(2,3)25(4,5)30-26;1-12(2)19-25-17(22)16-18(23)24-11-15(27(16)19)13-7-9-14(10-8-13)26(6)20(28)29-21(3,4)5;1-12-5-4-8-17(19(12)21)22-18(23)11-13-9-10-16(20)15-7-3-2-6-14(13)15;1-12-5-4-8-17-19(12)22-18(21-17)11-13-9-10-16(20)15-7-3-2-6-14(13)15;13-11-6-5-8(7-12(14)15)9-3-1-2-4-10(9)11;1-5-3-2-4-6(8)7(5)9/h2*8-15,17,20,22-23,27H,16,18-19,21H2,1-7H3,(H2,41,42)(H,43,44);6-14H,15H2,1-5H3,(H,27,28);7,11-12,14H,8-10H2,1-6H3,(H2,23,24);2-10H,11,21H2,1H3,(H,22,23);2-10H,11H2,1H3,(H,21,22);1-6H,7H2,(H,14,15);2-4H,8-9H2,1H3
• InChIKey: KGQQZVQJSAYUAD-UHFFFAOYSA-N
• XLogP: 42.02
• TPSA: 534.89 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 29
• Rotatable Bonds: 25
• Heavy Atoms: 226
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3282.20
LogP ≤ 5	42.02
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-3-methylphenyl)-2-(4-bromonaphthalen-1-yl)acetamide;2-(4-bromonaphthalen-1-yl)acetic acid;2-[(4-bromonaphthalen-1-yl)methyl]-4-methyl-1H-benzimidazole;tert-butyl N-[4-(8-amino-1-bromo-3-propan-2-ylimidazo[1,5-a]pyrazin-5-yl)cyclohex-3-en-1-yl]-N-methylcarbamate;bis(tert-butyl N-[4-[8-amino-1-[4-[(4-methyl-1H-benzimidazol-2-yl)methyl]naphthalen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-5-yl]cyclohex-3-en-1-yl]-N-methylcarbamate);3-methylbenzene-1,2-diamine;4-methyl-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]-1H-benzimidazole?

The IUPAC name of N-(2-amino-3-methylphenyl)-2-(4-bromonaphthalen-1-yl)acetamide;2-(4-bromonaphthalen-1-yl)acetic acid;2-[(4-bromonaphthalen-1-yl)methyl]-4-methyl-1H-benzimidazole;tert-butyl N-[4-(8-amino-1-bromo-3-propan-2-ylimidazo[1,5-a]pyrazin-5-yl)cyclohex-3-en-1-yl]-N-methylcarbamate;bis(tert-butyl N-[4-[8-amino-1-[4-[(4-methyl-1H-benzimidazol-2-yl)methyl]naphthalen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-5-yl]cyclohex-3-en-1-yl]-N-methylcarbamate);3-methylbenzene-1,2-diamine;4-methyl-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]-1H-benzimidazole (CID 159129117) is N-(2-amino-3-methylphenyl)-2-(4-bromonaphthalen-1-yl)acetamide;2-(4-bromonaphthalen-1-yl)acetic acid;2-[(4-bromonaphthalen-1-yl)methyl]-4-methyl-1H-benzimidazole;tert-butyl N-[4-(8-amino-1-bromo-3-propan-2-ylimidazo[1,5-a]pyrazin-5-yl)cyclohex-3-en-1-yl]-N-methylcarbamate;bis(tert-butyl N-[4-[8-amino-1-[4-[(4-methyl-1H-benzimidazol-2-yl)methyl]naphthalen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-5-yl]cyclohex-3-en-1-yl]-N-methylcarbamate);3-methylbenzene-1,2-diamine;4-methyl-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]-1H-benzimidazole.

What is the SMILES notation for N-(2-amino-3-methylphenyl)-2-(4-bromonaphthalen-1-yl)acetamide;2-(4-bromonaphthalen-1-yl)acetic acid;2-[(4-bromonaphthalen-1-yl)methyl]-4-methyl-1H-benzimidazole;tert-butyl N-[4-(8-amino-1-bromo-3-propan-2-ylimidazo[1,5-a]pyrazin-5-yl)cyclohex-3-en-1-yl]-N-methylcarbamate;bis(tert-butyl N-[4-[8-amino-1-[4-[(4-methyl-1H-benzimidazol-2-yl)methyl]naphthalen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-5-yl]cyclohex-3-en-1-yl]-N-methylcarbamate);3-methylbenzene-1,2-diamine;4-methyl-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]-1H-benzimidazole?

The canonical SMILES for N-(2-amino-3-methylphenyl)-2-(4-bromonaphthalen-1-yl)acetamide;2-(4-bromonaphthalen-1-yl)acetic acid;2-[(4-bromonaphthalen-1-yl)methyl]-4-methyl-1H-benzimidazole;tert-butyl N-[4-(8-amino-1-bromo-3-propan-2-ylimidazo[1,5-a]pyrazin-5-yl)cyclohex-3-en-1-yl]-N-methylcarbamate;bis(tert-butyl N-[4-[8-amino-1-[4-[(4-methyl-1H-benzimidazol-2-yl)methyl]naphthalen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-5-yl]cyclohex-3-en-1-yl]-N-methylcarbamate);3-methylbenzene-1,2-diamine;4-methyl-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]-1H-benzimidazole is CC(C)c1nc(Br)c2c(N)ncc(C3=CCC(N(C)C(=O)OC(C)(C)C)CC3)n12.Cc1cccc(N)c1N.Cc1cccc(NC(=O)Cc2ccc(Br)c3ccccc23)c1N.Cc1cccc2[nH]c(Cc3ccc(-c4nc(C(C)C)n5c(C6=CCC(N(C)C(=O)OC(C)(C)C)CC6)cnc(N)c45)c4ccccc34)nc12.Cc1cccc2[nH]c(Cc3ccc(-c4nc(C(C)C)n5c(C6=CCC(N(C)C(=O)OC(C)(C)C)CC6)cnc(N)c45)c4ccccc34)nc12.Cc1cccc2[nH]c(Cc3ccc(B4OC(C)(C)C(C)(C)O4)c4ccccc34)nc12.Cc1cccc2[nH]c(Cc3ccc(Br)c4ccccc34)nc12.O=C(O)Cc1ccc(Br)c2ccccc12.

What is the InChIKey of N-(2-amino-3-methylphenyl)-2-(4-bromonaphthalen-1-yl)acetamide;2-(4-bromonaphthalen-1-yl)acetic acid;2-[(4-bromonaphthalen-1-yl)methyl]-4-methyl-1H-benzimidazole;tert-butyl N-[4-(8-amino-1-bromo-3-propan-2-ylimidazo[1,5-a]pyrazin-5-yl)cyclohex-3-en-1-yl]-N-methylcarbamate;bis(tert-butyl N-[4-[8-amino-1-[4-[(4-methyl-1H-benzimidazol-2-yl)methyl]naphthalen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-5-yl]cyclohex-3-en-1-yl]-N-methylcarbamate);3-methylbenzene-1,2-diamine;4-methyl-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]-1H-benzimidazole?

The InChIKey is KGQQZVQJSAYUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C40H45N7O2.C25H27BN2O2.C21H30BrN5O2.C19H17BrN2O.C19H15BrN2.C12H9BrO2.C7H10N2/c2*1-23(2)38-45-35(30-20-17-26(28-12-8-9-13-29(28)30)21-33-43-31-14-10-11-24(3)34(31)44-33)36-37(41)42-22-32(47(36)38)25-15-18-27(19-16-25)46(7)39(48)49-40(4,5)6;1-16-9-8-12-21-23(16)28-22(27-21)15-17-13-14-20(19-11-7-6-10-18(17)19)26-29-24(2,3)25(4,5)30-26;1-12(2)19-25-17(22)16-18(23)24-11-15(27(16)19)13-7-9-14(10-8-13)26(6)20(28)29-21(3,4)5;1-12-5-4-8-17(19(12)21)22-18(23)11-13-9-10-16(20)15-7-3-2-6-14(13)15;1-12-5-4-8-17-19(12)22-18(21-17)11-13-9-10-16(20)15-7-3-2-6-14(13)15;13-11-6-5-8(7-12(14)15)9-3-1-2-4-10(9)11;1-5-3-2-4-6(8)7(5)9/h2*8-15,17,20,22-23,27H,16,18-19,21H2,1-7H3,(H2,41,42)(H,43,44);6-14H,15H2,1-5H3,(H,27,28);7,11-12,14H,8-10H2,1-6H3,(H2,23,24);2-10H,11,21H2,1H3,(H,22,23);2-10H,11H2,1H3,(H,21,22);1-6H,7H2,(H,14,15);2-4H,8-9H2,1H3.

What are the key properties of N-(2-amino-3-methylphenyl)-2-(4-bromonaphthalen-1-yl)acetamide;2-(4-bromonaphthalen-1-yl)acetic acid;2-[(4-bromonaphthalen-1-yl)methyl]-4-methyl-1H-benzimidazole;tert-butyl N-[4-(8-amino-1-bromo-3-propan-2-ylimidazo[1,5-a]pyrazin-5-yl)cyclohex-3-en-1-yl]-N-methylcarbamate;bis(tert-butyl N-[4-[8-amino-1-[4-[(4-methyl-1H-benzimidazol-2-yl)methyl]naphthalen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-5-yl]cyclohex-3-en-1-yl]-N-methylcarbamate);3-methylbenzene-1,2-diamine;4-methyl-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]-1H-benzimidazole?

N-(2-amino-3-methylphenyl)-2-(4-bromonaphthalen-1-yl)acetamide;2-(4-bromonaphthalen-1-yl)acetic acid;2-[(4-bromonaphthalen-1-yl)methyl]-4-methyl-1H-benzimidazole;tert-butyl N-[4-(8-amino-1-bromo-3-propan-2-ylimidazo[1,5-a]pyrazin-5-yl)cyclohex-3-en-1-yl]-N-methylcarbamate;bis(tert-butyl N-[4-[8-amino-1-[4-[(4-methyl-1H-benzimidazol-2-yl)methyl]naphthalen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-5-yl]cyclohex-3-en-1-yl]-N-methylcarbamate);3-methylbenzene-1,2-diamine;4-methyl-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]-1H-benzimidazole has a molecular weight of 3282.20 g/mol, XLogP of 42.02, 25 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-3-methylphenyl)-2-(4-bromonaphthalen-1-yl)acetamide;2-(4-bromonaphthalen-1-yl)acetic acid;2-[(4-bromonaphthalen-1-yl)methyl]-4-methyl-1H-benzimidazole;tert-butyl N-[4-(8-amino-1-bromo-3-propan-2-ylimidazo[1,5-a]pyrazin-5-yl)cyclohex-3-en-1-yl]-N-methylcarbamate;bis(tert-butyl N-[4-[8-amino-1-[4-[(4-methyl-1H-benzimidazol-2-yl)methyl]naphthalen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-5-yl]cyclohex-3-en-1-yl]-N-methylcarbamate);3-methylbenzene-1,2-diamine;4-methyl-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]-1H-benzimidazole is sourced from PubChem (CID 159129117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).