1H-benzimidazol-2-amine;tert-butyl 4-(4-amino-3-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-4-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride;4-fluoro-2-methyl-1-nitrobenzene

C94H114Cl2FN23O18 — CID 159077528

IUPAC1H-benzimidazol-2-amine;tert-butyl 4-(4-amino-3-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-4-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride;4-fluoro-2-methyl-1-nitrobenzene
SMILESCC(C)(C)OC(=O)N1CCCCC1.Cc1cc(F)ccc1[N+](=O)[O-].Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1N.Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1NC(=O)c1nc[nH]c1C(=O)Nc1nc2ccccc2[nH]1.Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1[N+](=O)[O-].Nc1nc2ccccc2[nH]1.O=C(Cl)c1ncn2c(=O)c3c(C(=O)Cl)ncn3c(=O)c12
InChIInChI=1S/C28H32N8O4.C16H23N3O4.C16H25N3O2.C10H2Cl2N4O4.C10H19NO2.C7H6FNO2.C7H7N3/c1-17-15-18(35-11-13-36(14-12-35)27(39)40-28(2,3)4)9-10-19(17)31-24(37)22-23(30-16-29-22)25(38)34-26-32-20-7-5-6-8-21(20)33-26;1-12-11-13(5-6-14(12)19(21)22)17-7-9-18(10-8-17)15(20)23-16(2,3)4;1-12-11-13(5-6-14(12)17)18-7-9-19(10-8-18)15(20)21-16(2,3)4;11-7(17)3-5-10(20)16-2-14-4(8(12)18)6(16)9(19)15(5)1-13-3;1-10(2,3)13-9(12)11-7-5-4-6-8-11;1-5-4-6(8)2-3-7(5)9(10)11;8-7-9-5-3-1-2-4-6(5)10-7/h5-10,15-16H,11-14H2,1-4H3,(H,29,30)(H,31,37)(H2,32,33,34,38);5-6,11H,7-10H2,1-4H3;5-6,11H,7-10,17H2,1-4H3;1-2H;4-8H2,1-3H3;2-4H,1H3;1-4H,(H3,8,9,10)
InChIKeyKALAFDYJJKNWBD-UHFFFAOYSA-N
MW1943.99 g/mol
LogP15.24
Rot. Bonds11

About 1H-benzimidazol-2-amine;tert-butyl 4-(4-amino-3-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-4-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride;4-fluoro-2-methyl-1-nitrobenzene

1H-benzimidazol-2-amine;tert-butyl 4-(4-amino-3-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-4-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride;4-fluoro-2-methyl-1-nitrobenzene (PubChem CID 159077528) has the molecular formula C94H114Cl2FN23O18 and a molecular weight of 1943.99 g/mol. Its IUPAC name is 1H-benzimidazol-2-amine;tert-butyl 4-(4-amino-3-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-4-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride;4-fluoro-2-methyl-1-nitrobenzene.

Molecular Properties

Compound Name1H-benzimidazol-2-amine;tert-butyl 4-(4-amino-3-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-4-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride;4-fluoro-2-methyl-1-nitrobenzene
PubChem CID159077528
Molecular FormulaC94H114Cl2FN23O18
Molecular Weight1943.99 g/mol
Exact Mass1941.81
IUPAC Name1H-benzimidazol-2-amine;tert-butyl 4-(4-amino-3-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-4-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride;4-fluoro-2-methyl-1-nitrobenzene
SMILESCC(C)(C)OC(=O)N1CCCCC1.Cc1cc(F)ccc1[N+](=O)[O-].Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1N.Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1NC(=O)c1nc[nH]c1C(=O)Nc1nc2ccccc2[nH]1.Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1[N+](=O)[O-].Nc1nc2ccccc2[nH]1.O=C(Cl)c1ncn2c(=O)c3c(C(=O)Cl)ncn3c(=O)c12
InChIInChI=1S/C28H32N8O4.C16H23N3O4.C16H25N3O2.C10H2Cl2N4O4.C10H19NO2.C7H6FNO2.C7H7N3/c1-17-15-18(35-11-13-36(14-12-35)27(39)40-28(2,3)4)9-10-19(17)31-24(37)22-23(30-16-29-22)25(38)34-26-32-20-7-5-6-8-21(20)33-26;1-12-11-13(5-6-14(12)19(21)22)17-7-9-18(10-8-17)15(20)23-16(2,3)4;1-12-11-13(5-6-14(12)17)18-7-9-19(10-8-18)15(20)21-16(2,3)4;11-7(17)3-5-10(20)16-2-14-4(8(12)18)6(16)9(19)15(5)1-13-3;1-10(2,3)13-9(12)11-7-5-4-6-8-11;1-5-4-6(8)2-3-7(5)9(10)11;8-7-9-5-3-1-2-4-6(5)10-7/h5-10,15-16H,11-14H2,1-4H3,(H,29,30)(H,31,37)(H2,32,33,34,38);5-6,11H,7-10H2,1-4H3;5-6,11H,7-10,17H2,1-4H3;1-2H;4-8H2,1-3H3;2-4H,1H3;1-4H,(H3,8,9,10)
InChIKeyKALAFDYJJKNWBD-UHFFFAOYSA-N
XLogP15.24
TPSA513.32 Ų
H-Bond Donors7
H-Bond Acceptors30
Rotatable Bonds11
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001943.99
LogP ≤ 515.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 1H-benzimidazol-2-amine;tert-butyl 4-(4-amino-3-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-4-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride;4-fluoro-2-methyl-1-nitrobenzene with MolForge

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Related Compounds

benzenesulfonyl chloride;4-N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylphenyl]-5-N-(1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide;5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-4-piperazin-1-ylphenyl)-1H-imidazole-4,5-dicarboxamide;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate
CID 158558313
5-bromo-2-methylaniline;bis(tert-butyl 4-(2-amino-3H-benzimidazol-5-yl)-3-methylpiperazine-1-carboxylate);tert-butyl 4-[2-[[4-[(5-bromo-2-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]-3-methylpiperazine-1-carboxylate;tert-butyl 4-(3,4-dinitrophenyl)-3-methylpiperazine-1-carboxylate;tert-butyl 3-methylpiperazine-1-carboxylate;carbanide;2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride;4-fluoro-1,2-dinitrobenzene;palladium
CID 158961706
5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-4-piperazin-1-ylphenyl)-1H-imidazole-4,5-dicarboxamide;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate
CID 159728417
1H-benzimidazol-2-amine;tert-butyl 4-(4-amino-3-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-4-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride;4-fluoro-2-methyl-1-nitrobenzene
CID 160428346
N-(3-amino-2-fluorophenyl)-1-methylpiperidine-3-carboxamide;1H-benzimidazol-2-amine;5-N-(1H-benzimidazol-2-yl)-4-N-[2-fluoro-3-[(1-methylpiperidine-3-carbonyl)amino]phenyl]-1H-imidazole-4,5-dicarboxamide;dichlorotin;2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride;2-fluoro-3-nitroaniline;N-(2-fluoro-3-nitrophenyl)-1-methylpiperidine-3-carboxamide;1-methylpiperidine-3-carboxylic acid;hydrochloride
CID 160457592

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-amine;tert-butyl 4-(4-amino-3-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-4-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride;4-fluoro-2-methyl-1-nitrobenzene?
The IUPAC name of 1H-benzimidazol-2-amine;tert-butyl 4-(4-amino-3-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-4-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride;4-fluoro-2-methyl-1-nitrobenzene (CID 159077528) is 1H-benzimidazol-2-amine;tert-butyl 4-(4-amino-3-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-4-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride;4-fluoro-2-methyl-1-nitrobenzene.
What is the SMILES notation for 1H-benzimidazol-2-amine;tert-butyl 4-(4-amino-3-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-4-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride;4-fluoro-2-methyl-1-nitrobenzene?
The canonical SMILES for 1H-benzimidazol-2-amine;tert-butyl 4-(4-amino-3-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-4-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride;4-fluoro-2-methyl-1-nitrobenzene is CC(C)(C)OC(=O)N1CCCCC1.Cc1cc(F)ccc1[N+](=O)[O-].Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1N.Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1NC(=O)c1nc[nH]c1C(=O)Nc1nc2ccccc2[nH]1.Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1[N+](=O)[O-].Nc1nc2ccccc2[nH]1.O=C(Cl)c1ncn2c(=O)c3c(C(=O)Cl)ncn3c(=O)c12.
What is the InChIKey of 1H-benzimidazol-2-amine;tert-butyl 4-(4-amino-3-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-4-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride;4-fluoro-2-methyl-1-nitrobenzene?
The InChIKey is KALAFDYJJKNWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O4.C16H23N3O4.C16H25N3O2.C10H2Cl2N4O4.C10H19NO2.C7H6FNO2.C7H7N3/c1-17-15-18(35-11-13-36(14-12-35)27(39)40-28(2,3)4)9-10-19(17)31-24(37)22-23(30-16-29-22)25(38)34-26-32-20-7-5-6-8-21(20)33-26;1-12-11-13(5-6-14(12)19(21)22)17-7-9-18(10-8-17)15(20)23-16(2,3)4;1-12-11-13(5-6-14(12)17)18-7-9-19(10-8-18)15(20)21-16(2,3)4;11-7(17)3-5-10(20)16-2-14-4(8(12)18)6(16)9(19)15(5)1-13-3;1-10(2,3)13-9(12)11-7-5-4-6-8-11;1-5-4-6(8)2-3-7(5)9(10)11;8-7-9-5-3-1-2-4-6(5)10-7/h5-10,15-16H,11-14H2,1-4H3,(H,29,30)(H,31,37)(H2,32,33,34,38);5-6,11H,7-10H2,1-4H3;5-6,11H,7-10,17H2,1-4H3;1-2H;4-8H2,1-3H3;2-4H,1H3;1-4H,(H3,8,9,10).
What are the key properties of 1H-benzimidazol-2-amine;tert-butyl 4-(4-amino-3-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-4-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride;4-fluoro-2-methyl-1-nitrobenzene?
1H-benzimidazol-2-amine;tert-butyl 4-(4-amino-3-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-4-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride;4-fluoro-2-methyl-1-nitrobenzene has a molecular weight of 1943.99 g/mol, XLogP of 15.24, 11 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-amine;tert-butyl 4-(4-amino-3-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-4-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride;4-fluoro-2-methyl-1-nitrobenzene is sourced from PubChem (CID 159077528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).