5-amino-1,3-diethylbenzimidazol-2-one;1,3-diethyl-5-nitrobenzimidazol-2-one;1,3-diethyl-5-[(2E)-2-(2-oxocycloheptylidene)hydrazinyl]benzimidazol-2-one;5,7-diethyl-5,7,11,14,15-pentazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;13,15-diethyl-9,13,15-triazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene-7,14-dione;(2Z)-2-(hydroxymethylidene)cycloheptan-1-one;5-nitro-1,3-dihydrobenzimidazol-2-one

C92H111N21O14 — CID 172929806

IUPAC5-amino-1,3-diethylbenzimidazol-2-one;1,3-diethyl-5-nitrobenzimidazol-2-one;1,3-diethyl-5-[(2E)-2-(2-oxocycloheptylidene)hydrazinyl]benzimidazol-2-one;5,7-diethyl-5,7,11,14,15-pentazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;13,15-diethyl-9,13,15-triazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene-7,14-dione;(2Z)-2-(hydroxymethylidene)cycloheptan-1-one;5-nitro-1,3-dihydrobenzimidazol-2-one
SMILESCCn1c(=O)n(CC)c2cc(N)ccc21.CCn1c(=O)n(CC)c2cc(N/N=C3\CCCCCC3=O)ccc21.CCn1c(=O)n(CC)c2cc([N+](=O)[O-])ccc21.CCn1c(=O)n(CC)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4.CCn1c(=O)n(CC)c2cc3c4c([nH]c3cc21)C(=O)CCCC4.O=C1CCCCC/C1=C/O.O=c1[nH]c2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C19H21N5O.C18H24N4O2.C18H21N3O2.C11H13N3O3.C11H15N3O.C8H12O2.C7H5N3O3/c1-3-23-15-8-13-12-7-5-6-11-10-20-22-17(11)18(12)21-14(13)9-16(15)24(4-2)19(23)25;1-3-21-15-11-10-13(12-16(15)22(4-2)18(21)24)19-20-14-8-6-5-7-9-17(14)23;1-3-20-14-9-12-11-7-5-6-8-16(22)17(11)19-13(12)10-15(14)21(4-2)18(20)23;1-3-12-9-6-5-8(14(16)17)7-10(9)13(4-2)11(12)15;1-3-13-9-6-5-8(12)7-10(9)14(4-2)11(13)15;9-6-7-4-2-1-3-5-8(7)10;11-7-8-5-2-1-4(10(12)13)3-6(5)9-7/h8-10,21H,3-7H2,1-2H3,(H,20,22);10-12,19H,3-9H2,1-2H3;9-10,19H,3-8H2,1-2H3;5-7H,3-4H2,1-2H3;5-7H,3-4,12H2,1-2H3;6,9H,1-5H2;1-3H,(H2,8,9,11)/b;20-14+;;;;7-6-;
InChIKeyVQGLSYADJOVVCX-DDUBKOCTSA-N
MW1735.03 g/mol
LogP15.48
Rot. Bonds14

About 5-amino-1,3-diethylbenzimidazol-2-one;1,3-diethyl-5-nitrobenzimidazol-2-one;1,3-diethyl-5-[(2E)-2-(2-oxocycloheptylidene)hydrazinyl]benzimidazol-2-one;5,7-diethyl-5,7,11,14,15-pentazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;13,15-diethyl-9,13,15-triazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene-7,14-dione;(2Z)-2-(hydroxymethylidene)cycloheptan-1-one;5-nitro-1,3-dihydrobenzimidazol-2-one

5-amino-1,3-diethylbenzimidazol-2-one;1,3-diethyl-5-nitrobenzimidazol-2-one;1,3-diethyl-5-[(2E)-2-(2-oxocycloheptylidene)hydrazinyl]benzimidazol-2-one;5,7-diethyl-5,7,11,14,15-pentazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;13,15-diethyl-9,13,15-triazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene-7,14-dione;(2Z)-2-(hydroxymethylidene)cycloheptan-1-one;5-nitro-1,3-dihydrobenzimidazol-2-one (PubChem CID 172929806) has the molecular formula C92H111N21O14 and a molecular weight of 1735.03 g/mol. Its IUPAC name is 5-amino-1,3-diethylbenzimidazol-2-one;1,3-diethyl-5-nitrobenzimidazol-2-one;1,3-diethyl-5-[(2E)-2-(2-oxocycloheptylidene)hydrazinyl]benzimidazol-2-one;5,7-diethyl-5,7,11,14,15-pentazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;13,15-diethyl-9,13,15-triazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene-7,14-dione;(2Z)-2-(hydroxymethylidene)cycloheptan-1-one;5-nitro-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-amino-1,3-diethylbenzimidazol-2-one;1,3-diethyl-5-nitrobenzimidazol-2-one;1,3-diethyl-5-[(2E)-2-(2-oxocycloheptylidene)hydrazinyl]benzimidazol-2-one;5,7-diethyl-5,7,11,14,15-pentazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;13,15-diethyl-9,13,15-triazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene-7,14-dione;(2Z)-2-(hydroxymethylidene)cycloheptan-1-one;5-nitro-1,3-dihydrobenzimidazol-2-one
PubChem CID172929806
Molecular FormulaC92H111N21O14
Molecular Weight1735.03 g/mol
Exact Mass1733.86
IUPAC Name5-amino-1,3-diethylbenzimidazol-2-one;1,3-diethyl-5-nitrobenzimidazol-2-one;1,3-diethyl-5-[(2E)-2-(2-oxocycloheptylidene)hydrazinyl]benzimidazol-2-one;5,7-diethyl-5,7,11,14,15-pentazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;13,15-diethyl-9,13,15-triazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene-7,14-dione;(2Z)-2-(hydroxymethylidene)cycloheptan-1-one;5-nitro-1,3-dihydrobenzimidazol-2-one
SMILESCCn1c(=O)n(CC)c2cc(N)ccc21.CCn1c(=O)n(CC)c2cc(N/N=C3\CCCCCC3=O)ccc21.CCn1c(=O)n(CC)c2cc([N+](=O)[O-])ccc21.CCn1c(=O)n(CC)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4.CCn1c(=O)n(CC)c2cc3c4c([nH]c3cc21)C(=O)CCCC4.O=C1CCCCC/C1=C/O.O=c1[nH]c2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C19H21N5O.C18H24N4O2.C18H21N3O2.C11H13N3O3.C11H15N3O.C8H12O2.C7H5N3O3/c1-3-23-15-8-13-12-7-5-6-11-10-20-22-17(11)18(12)21-14(13)9-16(15)24(4-2)19(23)25;1-3-21-15-11-10-13(12-16(15)22(4-2)18(21)24)19-20-14-8-6-5-7-9-17(14)23;1-3-20-14-9-12-11-7-5-6-8-16(22)17(11)19-13(12)10-15(14)21(4-2)18(20)23;1-3-12-9-6-5-8(14(16)17)7-10(9)13(4-2)11(12)15;1-3-13-9-6-5-8(12)7-10(9)14(4-2)11(13)15;9-6-7-4-2-1-3-5-8(7)10;11-7-8-5-2-1-4(10(12)13)3-6(5)9-7/h8-10,21H,3-7H2,1-2H3,(H,20,22);10-12,19H,3-9H2,1-2H3;9-10,19H,3-8H2,1-2H3;5-7H,3-4H2,1-2H3;5-7H,3-4,12H2,1-2H3;6,9H,1-5H2;1-3H,(H2,8,9,11)/b;20-14+;;;;7-6-;
InChIKeyVQGLSYADJOVVCX-DDUBKOCTSA-N
XLogP15.48
TPSA451.69 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds14
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001735.03
LogP ≤ 515.48
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-amino-1,3-diethylbenzimidazol-2-one;1,3-diethyl-5-nitrobenzimidazol-2-one;1,3-diethyl-5-[(2E)-2-(2-oxocycloheptylidene)hydrazinyl]benzimidazol-2-one;5,7-diethyl-5,7,11,14,15-pentazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;13,15-diethyl-9,13,15-triazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene-7,14-dione;(2Z)-2-(hydroxymethylidene)cycloheptan-1-one;5-nitro-1,3-dihydrobenzimidazol-2-one with MolForge

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Related Compounds

ethanol;13,13,15-triethyl-9,15-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene-7,14-dione;5,7,7-triethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
CID 157359435
dicesium;acetic acid;3,3-dimethyl-5-nitro-1H-indol-2-one;ethyl 3-(5-amino-3,3-dimethyl-2-oxoindol-1-yl)propanoate;ethyl 3-bromopropanoate;ethyl 3-(3,3-dimethyl-5-nitro-2-oxoindol-1-yl)propanoate;ethyl 3-[3,3-dimethyl-2-oxo-5-[(2E)-2-(2-oxocycloheptylidene)hydrazinyl]indol-1-yl]propanoate;hydride;(2Z)-2-(hydroxymethylidene)cycloheptan-1-one;methane;oxido formate
CID 172949867
dicesium;acetic acid;5-amino-1-benzyl-3,3-dimethylindol-2-one;1-benzyl-3,3-dimethyl-5-nitroindol-2-one;1-benzyl-3,3-dimethyl-5-[(2E)-2-(2-oxocycloheptylidene)hydrazinyl]indol-2-one;bromomethylbenzene;3,3-dimethyl-5-nitro-1H-indol-2-one;hydride;(2Z)-2-(hydroxymethylidene)cycloheptan-1-one;methane;oxido formate
CID 172964498
5,7-diethyl-16-methyl-5,7,11,14,15-pentazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one
CID 135961329
5-(3-hydroxypropyl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
CID 135961271
7,7-bis(2-hydroxyethyl)-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
CID 135961297
7,7-dimethyl-5-pyrazin-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
CID 135961289
ethyl 2-[7-(2-ethoxy-2-oxoethyl)-6-oxo-5-prop-2-enyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-7-yl]acetate
CID 135961293
N-cyclopropyl-2-(7,7-diethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)acetamide
CID 135961182
7,7-diethyl-5-[2-(2-methoxyethoxy)ethyl]-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
CID 135961247
N-(9-ethylcarbazol-3-yl)-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
CID 2554557
5-(2-methylsulfinylethyl)-7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
CID 135961254

Frequently Asked Questions

What is the IUPAC name of 5-amino-1,3-diethylbenzimidazol-2-one;1,3-diethyl-5-nitrobenzimidazol-2-one;1,3-diethyl-5-[(2E)-2-(2-oxocycloheptylidene)hydrazinyl]benzimidazol-2-one;5,7-diethyl-5,7,11,14,15-pentazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;13,15-diethyl-9,13,15-triazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene-7,14-dione;(2Z)-2-(hydroxymethylidene)cycloheptan-1-one;5-nitro-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-amino-1,3-diethylbenzimidazol-2-one;1,3-diethyl-5-nitrobenzimidazol-2-one;1,3-diethyl-5-[(2E)-2-(2-oxocycloheptylidene)hydrazinyl]benzimidazol-2-one;5,7-diethyl-5,7,11,14,15-pentazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;13,15-diethyl-9,13,15-triazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene-7,14-dione;(2Z)-2-(hydroxymethylidene)cycloheptan-1-one;5-nitro-1,3-dihydrobenzimidazol-2-one (CID 172929806) is 5-amino-1,3-diethylbenzimidazol-2-one;1,3-diethyl-5-nitrobenzimidazol-2-one;1,3-diethyl-5-[(2E)-2-(2-oxocycloheptylidene)hydrazinyl]benzimidazol-2-one;5,7-diethyl-5,7,11,14,15-pentazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;13,15-diethyl-9,13,15-triazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene-7,14-dione;(2Z)-2-(hydroxymethylidene)cycloheptan-1-one;5-nitro-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-amino-1,3-diethylbenzimidazol-2-one;1,3-diethyl-5-nitrobenzimidazol-2-one;1,3-diethyl-5-[(2E)-2-(2-oxocycloheptylidene)hydrazinyl]benzimidazol-2-one;5,7-diethyl-5,7,11,14,15-pentazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;13,15-diethyl-9,13,15-triazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene-7,14-dione;(2Z)-2-(hydroxymethylidene)cycloheptan-1-one;5-nitro-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-amino-1,3-diethylbenzimidazol-2-one;1,3-diethyl-5-nitrobenzimidazol-2-one;1,3-diethyl-5-[(2E)-2-(2-oxocycloheptylidene)hydrazinyl]benzimidazol-2-one;5,7-diethyl-5,7,11,14,15-pentazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;13,15-diethyl-9,13,15-triazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene-7,14-dione;(2Z)-2-(hydroxymethylidene)cycloheptan-1-one;5-nitro-1,3-dihydrobenzimidazol-2-one is CCn1c(=O)n(CC)c2cc(N)ccc21.CCn1c(=O)n(CC)c2cc(N/N=C3\CCCCCC3=O)ccc21.CCn1c(=O)n(CC)c2cc([N+](=O)[O-])ccc21.CCn1c(=O)n(CC)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4.CCn1c(=O)n(CC)c2cc3c4c([nH]c3cc21)C(=O)CCCC4.O=C1CCCCC/C1=C/O.O=c1[nH]c2ccc([N+](=O)[O-])cc2[nH]1.
What is the InChIKey of 5-amino-1,3-diethylbenzimidazol-2-one;1,3-diethyl-5-nitrobenzimidazol-2-one;1,3-diethyl-5-[(2E)-2-(2-oxocycloheptylidene)hydrazinyl]benzimidazol-2-one;5,7-diethyl-5,7,11,14,15-pentazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;13,15-diethyl-9,13,15-triazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene-7,14-dione;(2Z)-2-(hydroxymethylidene)cycloheptan-1-one;5-nitro-1,3-dihydrobenzimidazol-2-one?
The InChIKey is VQGLSYADJOVVCX-DDUBKOCTSA-N. The full InChI is InChI=1S/C19H21N5O.C18H24N4O2.C18H21N3O2.C11H13N3O3.C11H15N3O.C8H12O2.C7H5N3O3/c1-3-23-15-8-13-12-7-5-6-11-10-20-22-17(11)18(12)21-14(13)9-16(15)24(4-2)19(23)25;1-3-21-15-11-10-13(12-16(15)22(4-2)18(21)24)19-20-14-8-6-5-7-9-17(14)23;1-3-20-14-9-12-11-7-5-6-8-16(22)17(11)19-13(12)10-15(14)21(4-2)18(20)23;1-3-12-9-6-5-8(14(16)17)7-10(9)13(4-2)11(12)15;1-3-13-9-6-5-8(12)7-10(9)14(4-2)11(13)15;9-6-7-4-2-1-3-5-8(7)10;11-7-8-5-2-1-4(10(12)13)3-6(5)9-7/h8-10,21H,3-7H2,1-2H3,(H,20,22);10-12,19H,3-9H2,1-2H3;9-10,19H,3-8H2,1-2H3;5-7H,3-4H2,1-2H3;5-7H,3-4,12H2,1-2H3;6,9H,1-5H2;1-3H,(H2,8,9,11)/b;20-14+;;;;7-6-;.
What are the key properties of 5-amino-1,3-diethylbenzimidazol-2-one;1,3-diethyl-5-nitrobenzimidazol-2-one;1,3-diethyl-5-[(2E)-2-(2-oxocycloheptylidene)hydrazinyl]benzimidazol-2-one;5,7-diethyl-5,7,11,14,15-pentazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;13,15-diethyl-9,13,15-triazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene-7,14-dione;(2Z)-2-(hydroxymethylidene)cycloheptan-1-one;5-nitro-1,3-dihydrobenzimidazol-2-one?
5-amino-1,3-diethylbenzimidazol-2-one;1,3-diethyl-5-nitrobenzimidazol-2-one;1,3-diethyl-5-[(2E)-2-(2-oxocycloheptylidene)hydrazinyl]benzimidazol-2-one;5,7-diethyl-5,7,11,14,15-pentazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;13,15-diethyl-9,13,15-triazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene-7,14-dione;(2Z)-2-(hydroxymethylidene)cycloheptan-1-one;5-nitro-1,3-dihydrobenzimidazol-2-one has a molecular weight of 1735.03 g/mol, XLogP of 15.48, 14 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1,3-diethylbenzimidazol-2-one;1,3-diethyl-5-nitrobenzimidazol-2-one;1,3-diethyl-5-[(2E)-2-(2-oxocycloheptylidene)hydrazinyl]benzimidazol-2-one;5,7-diethyl-5,7,11,14,15-pentazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;13,15-diethyl-9,13,15-triazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene-7,14-dione;(2Z)-2-(hydroxymethylidene)cycloheptan-1-one;5-nitro-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 172929806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).