3-amino-4-(methylamino)benzoic acid;2,2-dichloroacetyl chloride;[2-(dichloromethyl)-1-methylbenzimidazol-5-yl] formate;ethyl 3-[(2-methoxy-1-methylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;(2-formyl-1-methylbenzimidazol-5-yl) formate;4-(methylamino)-3-nitrobenzoic acid;molecular iodine

C68H71Cl5I2N14O18 — CID 161033551

IUPAC3-amino-4-(methylamino)benzoic acid;2,2-dichloroacetyl chloride;[2-(dichloromethyl)-1-methylbenzimidazol-5-yl] formate;ethyl 3-[(2-methoxy-1-methylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;(2-formyl-1-methylbenzimidazol-5-yl) formate;4-(methylamino)-3-nitrobenzoic acid;molecular iodine
SMILESCCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(OC)n2C)c1ccccn1.CCOC(=O)CCNc1ccccn1.CNc1ccc(C(=O)O)cc1N.CNc1ccc(C(=O)O)cc1[N+](=O)[O-].Cn1c(C(Cl)Cl)nc2cc(OC=O)ccc21.Cn1c(C=O)nc2cc(OC=O)ccc21.II.O=C(Cl)C(Cl)Cl
InChIInChI=1S/C20H22N4O4.C10H8Cl2N2O2.C10H8N2O3.C10H14N2O2.C8H8N2O4.C8H10N2O2.C2HCl3O.I2/c1-4-28-18(25)10-12-24(17-7-5-6-11-21-17)19(26)14-8-9-16-15(13-14)22-20(27-3)23(16)2;1-14-8-3-2-6(16-5-15)4-7(8)13-10(14)9(11)12;1-12-9-3-2-7(15-6-14)4-8(9)11-10(12)5-13;1-2-14-10(13)6-8-12-9-5-3-4-7-11-9;1-9-6-3-2-5(8(11)12)4-7(6)10(13)14;1-10-7-3-2-5(8(11)12)4-6(7)9;3-1(4)2(5)6;1-2/h5-9,11,13H,4,10,12H2,1-3H3;2-5,9H,1H3;2-6H,1H3;3-5,7H,2,6,8H2,1H3,(H,11,12);2-4,9H,1H3,(H,11,12);2-4,10H,9H2,1H3,(H,11,12);1H;
InChIKeyTZYIIGYLMSOGQR-UHFFFAOYSA-N
MW1803.47 g/mol
LogP13.20
Rot. Bonds24

About 3-amino-4-(methylamino)benzoic acid;2,2-dichloroacetyl chloride;[2-(dichloromethyl)-1-methylbenzimidazol-5-yl] formate;ethyl 3-[(2-methoxy-1-methylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;(2-formyl-1-methylbenzimidazol-5-yl) formate;4-(methylamino)-3-nitrobenzoic acid;molecular iodine

3-amino-4-(methylamino)benzoic acid;2,2-dichloroacetyl chloride;[2-(dichloromethyl)-1-methylbenzimidazol-5-yl] formate;ethyl 3-[(2-methoxy-1-methylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;(2-formyl-1-methylbenzimidazol-5-yl) formate;4-(methylamino)-3-nitrobenzoic acid;molecular iodine (PubChem CID 161033551) has the molecular formula C68H71Cl5I2N14O18 and a molecular weight of 1803.47 g/mol. Its IUPAC name is 3-amino-4-(methylamino)benzoic acid;2,2-dichloroacetyl chloride;[2-(dichloromethyl)-1-methylbenzimidazol-5-yl] formate;ethyl 3-[(2-methoxy-1-methylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;(2-formyl-1-methylbenzimidazol-5-yl) formate;4-(methylamino)-3-nitrobenzoic acid;molecular iodine.

Molecular Properties

Compound Name3-amino-4-(methylamino)benzoic acid;2,2-dichloroacetyl chloride;[2-(dichloromethyl)-1-methylbenzimidazol-5-yl] formate;ethyl 3-[(2-methoxy-1-methylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;(2-formyl-1-methylbenzimidazol-5-yl) formate;4-(methylamino)-3-nitrobenzoic acid;molecular iodine
PubChem CID161033551
Molecular FormulaC68H71Cl5I2N14O18
Molecular Weight1803.47 g/mol
Exact Mass1800.16
IUPAC Name3-amino-4-(methylamino)benzoic acid;2,2-dichloroacetyl chloride;[2-(dichloromethyl)-1-methylbenzimidazol-5-yl] formate;ethyl 3-[(2-methoxy-1-methylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;(2-formyl-1-methylbenzimidazol-5-yl) formate;4-(methylamino)-3-nitrobenzoic acid;molecular iodine
SMILESCCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(OC)n2C)c1ccccn1.CCOC(=O)CCNc1ccccn1.CNc1ccc(C(=O)O)cc1N.CNc1ccc(C(=O)O)cc1[N+](=O)[O-].Cn1c(C(Cl)Cl)nc2cc(OC=O)ccc21.Cn1c(C=O)nc2cc(OC=O)ccc21.II.O=C(Cl)C(Cl)Cl
InChIInChI=1S/C20H22N4O4.C10H8Cl2N2O2.C10H8N2O3.C10H14N2O2.C8H8N2O4.C8H10N2O2.C2HCl3O.I2/c1-4-28-18(25)10-12-24(17-7-5-6-11-21-17)19(26)14-8-9-16-15(13-14)22-20(27-3)23(16)2;1-14-8-3-2-6(16-5-15)4-7(8)13-10(14)9(11)12;1-12-9-3-2-7(15-6-14)4-8(9)11-10(12)5-13;1-2-14-10(13)6-8-12-9-5-3-4-7-11-9;1-9-6-3-2-5(8(11)12)4-7(6)10(13)14;1-10-7-3-2-5(8(11)12)4-6(7)9;3-1(4)2(5)6;1-2/h5-9,11,13H,4,10,12H2,1-3H3;2-5,9H,1H3;2-6H,1H3;3-5,7H,2,6,8H2,1H3,(H,11,12);2-4,9H,1H3,(H,11,12);2-4,10H,9H2,1H3,(H,11,12);1H;
InChIKeyTZYIIGYLMSOGQR-UHFFFAOYSA-N
XLogP13.20
TPSA427.97 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds24
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001803.47
LogP ≤ 513.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-amino-4-(methylamino)benzoic acid;2,2-dichloroacetyl chloride;[2-(dichloromethyl)-1-methylbenzimidazol-5-yl] formate;ethyl 3-[(2-methoxy-1-methylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;(2-formyl-1-methylbenzimidazol-5-yl) formate;4-(methylamino)-3-nitrobenzoic acid;molecular iodine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-bromo-2-chloroethane;1-[3-(2-chloroethoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;4-fluoro-3-nitrobenzoic acid;1-(3-hydroxyphenyl)benzimidazole-5-carboxylic acid;1-(3-hydroxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;methane;3-nitro-4-(3-phenylmethoxyanilino)benzoic acid;3-phenylmethoxyaniline;N-(pyridin-3-ylmethyl)-1-[3-(2-pyridin-2-yloxyethoxy)phenyl]benzimidazole-5-carboxamide;trimethoxymethane
CID 159731999
3-Amino-4-(methylamino)benzoic acid;ethyl 3-[(2-methoxy-1-methylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;(2-formyl-1-methylbenzimidazol-5-yl) formate;2-hydroxyacetic acid;[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl] formate;4-(methylamino)-3-nitrobenzoic acid;molecular iodine
CID 160134081
sodium;acetic acid;4-aminobenzonitrile;2-chloroacetate;(4-chloro-3-nitrophenyl) formate;2-(4-cyanoanilino)acetic acid;ethane;ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-cyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[[4-(N-heptoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;ethyl prop-2-enoate;ethyl 3-(pyridin-2-ylamino)propanoate;hexyl carbonochloridate;2-hydroperoxyacetic acid;methanamine;methane;[4-(methylamino)-3-nitrophenyl] formate;molecular hydrogen;pyridin-2-amine;hydrochloride
CID 160426374
3-Amino-4-(methylamino)benzoic acid;ethyl 3-[(2-formyl-1-methylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;(2-formyl-1-methylbenzimidazol-5-yl) formate;4-(methylamino)-3-nitrobenzoic acid;methyl hydrogen carbonate;molecular iodine
CID 160498567
2-(Chloromethyl)-4-methoxy-3,5-dimethylpyridine;4-fluoro-3-nitrobenzoic acid;methanamine;2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-1-methylbenzimidazole-5-carboxylic acid;methyl 3-amino-4-(methylamino)benzoate;methyl 2-amino-1-methylbenzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate
CID 167616319

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(methylamino)benzoic acid;2,2-dichloroacetyl chloride;[2-(dichloromethyl)-1-methylbenzimidazol-5-yl] formate;ethyl 3-[(2-methoxy-1-methylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;(2-formyl-1-methylbenzimidazol-5-yl) formate;4-(methylamino)-3-nitrobenzoic acid;molecular iodine?
The IUPAC name of 3-amino-4-(methylamino)benzoic acid;2,2-dichloroacetyl chloride;[2-(dichloromethyl)-1-methylbenzimidazol-5-yl] formate;ethyl 3-[(2-methoxy-1-methylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;(2-formyl-1-methylbenzimidazol-5-yl) formate;4-(methylamino)-3-nitrobenzoic acid;molecular iodine (CID 161033551) is 3-amino-4-(methylamino)benzoic acid;2,2-dichloroacetyl chloride;[2-(dichloromethyl)-1-methylbenzimidazol-5-yl] formate;ethyl 3-[(2-methoxy-1-methylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;(2-formyl-1-methylbenzimidazol-5-yl) formate;4-(methylamino)-3-nitrobenzoic acid;molecular iodine.
What is the SMILES notation for 3-amino-4-(methylamino)benzoic acid;2,2-dichloroacetyl chloride;[2-(dichloromethyl)-1-methylbenzimidazol-5-yl] formate;ethyl 3-[(2-methoxy-1-methylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;(2-formyl-1-methylbenzimidazol-5-yl) formate;4-(methylamino)-3-nitrobenzoic acid;molecular iodine?
The canonical SMILES for 3-amino-4-(methylamino)benzoic acid;2,2-dichloroacetyl chloride;[2-(dichloromethyl)-1-methylbenzimidazol-5-yl] formate;ethyl 3-[(2-methoxy-1-methylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;(2-formyl-1-methylbenzimidazol-5-yl) formate;4-(methylamino)-3-nitrobenzoic acid;molecular iodine is CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(OC)n2C)c1ccccn1.CCOC(=O)CCNc1ccccn1.CNc1ccc(C(=O)O)cc1N.CNc1ccc(C(=O)O)cc1[N+](=O)[O-].Cn1c(C(Cl)Cl)nc2cc(OC=O)ccc21.Cn1c(C=O)nc2cc(OC=O)ccc21.II.O=C(Cl)C(Cl)Cl.
What is the InChIKey of 3-amino-4-(methylamino)benzoic acid;2,2-dichloroacetyl chloride;[2-(dichloromethyl)-1-methylbenzimidazol-5-yl] formate;ethyl 3-[(2-methoxy-1-methylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;(2-formyl-1-methylbenzimidazol-5-yl) formate;4-(methylamino)-3-nitrobenzoic acid;molecular iodine?
The InChIKey is TZYIIGYLMSOGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4.C10H8Cl2N2O2.C10H8N2O3.C10H14N2O2.C8H8N2O4.C8H10N2O2.C2HCl3O.I2/c1-4-28-18(25)10-12-24(17-7-5-6-11-21-17)19(26)14-8-9-16-15(13-14)22-20(27-3)23(16)2;1-14-8-3-2-6(16-5-15)4-7(8)13-10(14)9(11)12;1-12-9-3-2-7(15-6-14)4-8(9)11-10(12)5-13;1-2-14-10(13)6-8-12-9-5-3-4-7-11-9;1-9-6-3-2-5(8(11)12)4-7(6)10(13)14;1-10-7-3-2-5(8(11)12)4-6(7)9;3-1(4)2(5)6;1-2/h5-9,11,13H,4,10,12H2,1-3H3;2-5,9H,1H3;2-6H,1H3;3-5,7H,2,6,8H2,1H3,(H,11,12);2-4,9H,1H3,(H,11,12);2-4,10H,9H2,1H3,(H,11,12);1H;.
What are the key properties of 3-amino-4-(methylamino)benzoic acid;2,2-dichloroacetyl chloride;[2-(dichloromethyl)-1-methylbenzimidazol-5-yl] formate;ethyl 3-[(2-methoxy-1-methylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;(2-formyl-1-methylbenzimidazol-5-yl) formate;4-(methylamino)-3-nitrobenzoic acid;molecular iodine?
3-amino-4-(methylamino)benzoic acid;2,2-dichloroacetyl chloride;[2-(dichloromethyl)-1-methylbenzimidazol-5-yl] formate;ethyl 3-[(2-methoxy-1-methylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;(2-formyl-1-methylbenzimidazol-5-yl) formate;4-(methylamino)-3-nitrobenzoic acid;molecular iodine has a molecular weight of 1803.47 g/mol, XLogP of 13.20, 24 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(methylamino)benzoic acid;2,2-dichloroacetyl chloride;[2-(dichloromethyl)-1-methylbenzimidazol-5-yl] formate;ethyl 3-[(2-methoxy-1-methylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate;ethyl 3-(pyridin-2-ylamino)propanoate;(2-formyl-1-methylbenzimidazol-5-yl) formate;4-(methylamino)-3-nitrobenzoic acid;molecular iodine is sourced from PubChem (CID 161033551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).