3,4-diaminobenzoic acid;3-(dimethylamino)propan-1-ol;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylic acid;5-[3-(dimethylamino)propoxy]-2-nitroaniline;5-fluoro-2-nitroaniline;hydrazine;methane;4-methoxybenzaldehyde;hydrate

C94H126FN21O17 — CID 158064785

IUPAC3,4-diaminobenzoic acid;3-(dimethylamino)propan-1-ol;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylic acid;5-[3-(dimethylamino)propoxy]-2-nitroaniline;5-fluoro-2-nitroaniline;hydrazine;methane;4-methoxybenzaldehyde;hydrate
SMILESC.CN(C)CCCO.CN(C)CCCOc1ccc(N)c(N)c1.CN(C)CCCOc1ccc([N+](=O)[O-])c(N)c1.CN(C)CCCOc1ccc2nc(-c3ccc(-c4nc5ccc(C(=O)O)cc5[nH]4)cc3)[nH]c2c1.CN(C)CCCOc1ccc2nc(-c3ccc(C=O)cc3)[nH]c2c1.COc1ccc(C=O)cc1.NN.Nc1cc(F)ccc1[N+](=O)[O-].Nc1ccc(C(=O)O)cc1N.O
InChIInChI=1S/C26H25N5O3.C19H21N3O2.C11H17N3O3.C11H19N3O.C8H8O2.C7H8N2O2.C6H5FN2O2.C5H13NO.CH4.H4N2.H2O/c1-31(2)12-3-13-34-19-9-11-21-23(15-19)30-25(28-21)17-6-4-16(5-7-17)24-27-20-10-8-18(26(32)33)14-22(20)29-24;1-22(2)10-3-11-24-16-8-9-17-18(12-16)21-19(20-17)15-6-4-14(13-23)5-7-15;1-13(2)6-3-7-17-9-4-5-11(14(15)16)10(12)8-9;1-14(2)6-3-7-15-9-4-5-10(12)11(13)8-9;1-10-8-4-2-7(6-9)3-5-8;8-5-2-1-4(7(10)11)3-6(5)9;7-4-1-2-6(9(10)11)5(8)3-4;1-6(2)4-3-5-7;;1-2;/h4-11,14-15H,3,12-13H2,1-2H3,(H,27,29)(H,28,30)(H,32,33);4-9,12-13H,3,10-11H2,1-2H3,(H,20,21);4-5,8H,3,6-7,12H2,1-2H3;4-5,8H,3,6-7,12-13H2,1-2H3;2-6H,1H3;1-3H,8-9H2,(H,10,11);1-3H,8H2;7H,3-5H2,1-2H3;1H4;1-2H2;1H2
InChIKeyZMYNFTKHGROMOR-UHFFFAOYSA-N
MW1841.17 g/mol
LogP12.80
Rot. Bonds33

About 3,4-diaminobenzoic acid;3-(dimethylamino)propan-1-ol;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylic acid;5-[3-(dimethylamino)propoxy]-2-nitroaniline;5-fluoro-2-nitroaniline;hydrazine;methane;4-methoxybenzaldehyde;hydrate

3,4-diaminobenzoic acid;3-(dimethylamino)propan-1-ol;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylic acid;5-[3-(dimethylamino)propoxy]-2-nitroaniline;5-fluoro-2-nitroaniline;hydrazine;methane;4-methoxybenzaldehyde;hydrate (PubChem CID 158064785) has the molecular formula C94H126FN21O17 and a molecular weight of 1841.17 g/mol. Its IUPAC name is 3,4-diaminobenzoic acid;3-(dimethylamino)propan-1-ol;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylic acid;5-[3-(dimethylamino)propoxy]-2-nitroaniline;5-fluoro-2-nitroaniline;hydrazine;methane;4-methoxybenzaldehyde;hydrate.

Molecular Properties

Compound Name3,4-diaminobenzoic acid;3-(dimethylamino)propan-1-ol;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylic acid;5-[3-(dimethylamino)propoxy]-2-nitroaniline;5-fluoro-2-nitroaniline;hydrazine;methane;4-methoxybenzaldehyde;hydrate
PubChem CID158064785
Molecular FormulaC94H126FN21O17
Molecular Weight1841.17 g/mol
Exact Mass1839.96
IUPAC Name3,4-diaminobenzoic acid;3-(dimethylamino)propan-1-ol;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylic acid;5-[3-(dimethylamino)propoxy]-2-nitroaniline;5-fluoro-2-nitroaniline;hydrazine;methane;4-methoxybenzaldehyde;hydrate
SMILESC.CN(C)CCCO.CN(C)CCCOc1ccc(N)c(N)c1.CN(C)CCCOc1ccc([N+](=O)[O-])c(N)c1.CN(C)CCCOc1ccc2nc(-c3ccc(-c4nc5ccc(C(=O)O)cc5[nH]4)cc3)[nH]c2c1.CN(C)CCCOc1ccc2nc(-c3ccc(C=O)cc3)[nH]c2c1.COc1ccc(C=O)cc1.NN.Nc1cc(F)ccc1[N+](=O)[O-].Nc1ccc(C(=O)O)cc1N.O
InChIInChI=1S/C26H25N5O3.C19H21N3O2.C11H17N3O3.C11H19N3O.C8H8O2.C7H8N2O2.C6H5FN2O2.C5H13NO.CH4.H4N2.H2O/c1-31(2)12-3-13-34-19-9-11-21-23(15-19)30-25(28-21)17-6-4-16(5-7-17)24-27-20-10-8-18(26(32)33)14-22(20)29-24;1-22(2)10-3-11-24-16-8-9-17-18(12-16)21-19(20-17)15-6-4-14(13-23)5-7-15;1-13(2)6-3-7-17-9-4-5-11(14(15)16)10(12)8-9;1-14(2)6-3-7-15-9-4-5-10(12)11(13)8-9;1-10-8-4-2-7(6-9)3-5-8;8-5-2-1-4(7(10)11)3-6(5)9;7-4-1-2-6(9(10)11)5(8)3-4;1-6(2)4-3-5-7;;1-2;/h4-11,14-15H,3,12-13H2,1-2H3,(H,27,29)(H,28,30)(H,32,33);4-9,12-13H,3,10-11H2,1-2H3,(H,20,21);4-5,8H,3,6-7,12H2,1-2H3;4-5,8H,3,6-7,12-13H2,1-2H3;2-6H,1H3;1-3H,8-9H2,(H,10,11);1-3H,8H2;7H,3-5H2,1-2H3;1H4;1-2H2;1H2
InChIKeyZMYNFTKHGROMOR-UHFFFAOYSA-N
XLogP12.80
TPSA603.30 Ų
H-Bond Donors14
H-Bond Acceptors30
Rotatable Bonds33
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001841.17
LogP ≤ 512.80
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 3,4-diaminobenzoic acid;3-(dimethylamino)propan-1-ol;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylic acid;5-[3-(dimethylamino)propoxy]-2-nitroaniline;5-fluoro-2-nitroaniline;hydrazine;methane;4-methoxybenzaldehyde;hydrate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4-diaminobenzoic acid;3-(dimethylamino)propan-1-ol;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylic acid;5-[3-(dimethylamino)propoxy]-2-nitroaniline;5-fluoro-2-nitroaniline;hydrazine;methane;4-methoxybenzaldehyde;hydrate?
The IUPAC name of 3,4-diaminobenzoic acid;3-(dimethylamino)propan-1-ol;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylic acid;5-[3-(dimethylamino)propoxy]-2-nitroaniline;5-fluoro-2-nitroaniline;hydrazine;methane;4-methoxybenzaldehyde;hydrate (CID 158064785) is 3,4-diaminobenzoic acid;3-(dimethylamino)propan-1-ol;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylic acid;5-[3-(dimethylamino)propoxy]-2-nitroaniline;5-fluoro-2-nitroaniline;hydrazine;methane;4-methoxybenzaldehyde;hydrate.
What is the SMILES notation for 3,4-diaminobenzoic acid;3-(dimethylamino)propan-1-ol;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylic acid;5-[3-(dimethylamino)propoxy]-2-nitroaniline;5-fluoro-2-nitroaniline;hydrazine;methane;4-methoxybenzaldehyde;hydrate?
The canonical SMILES for 3,4-diaminobenzoic acid;3-(dimethylamino)propan-1-ol;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylic acid;5-[3-(dimethylamino)propoxy]-2-nitroaniline;5-fluoro-2-nitroaniline;hydrazine;methane;4-methoxybenzaldehyde;hydrate is C.CN(C)CCCO.CN(C)CCCOc1ccc(N)c(N)c1.CN(C)CCCOc1ccc([N+](=O)[O-])c(N)c1.CN(C)CCCOc1ccc2nc(-c3ccc(-c4nc5ccc(C(=O)O)cc5[nH]4)cc3)[nH]c2c1.CN(C)CCCOc1ccc2nc(-c3ccc(C=O)cc3)[nH]c2c1.COc1ccc(C=O)cc1.NN.Nc1cc(F)ccc1[N+](=O)[O-].Nc1ccc(C(=O)O)cc1N.O.
What is the InChIKey of 3,4-diaminobenzoic acid;3-(dimethylamino)propan-1-ol;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylic acid;5-[3-(dimethylamino)propoxy]-2-nitroaniline;5-fluoro-2-nitroaniline;hydrazine;methane;4-methoxybenzaldehyde;hydrate?
The InChIKey is ZMYNFTKHGROMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3.C19H21N3O2.C11H17N3O3.C11H19N3O.C8H8O2.C7H8N2O2.C6H5FN2O2.C5H13NO.CH4.H4N2.H2O/c1-31(2)12-3-13-34-19-9-11-21-23(15-19)30-25(28-21)17-6-4-16(5-7-17)24-27-20-10-8-18(26(32)33)14-22(20)29-24;1-22(2)10-3-11-24-16-8-9-17-18(12-16)21-19(20-17)15-6-4-14(13-23)5-7-15;1-13(2)6-3-7-17-9-4-5-11(14(15)16)10(12)8-9;1-14(2)6-3-7-15-9-4-5-10(12)11(13)8-9;1-10-8-4-2-7(6-9)3-5-8;8-5-2-1-4(7(10)11)3-6(5)9;7-4-1-2-6(9(10)11)5(8)3-4;1-6(2)4-3-5-7;;1-2;/h4-11,14-15H,3,12-13H2,1-2H3,(H,27,29)(H,28,30)(H,32,33);4-9,12-13H,3,10-11H2,1-2H3,(H,20,21);4-5,8H,3,6-7,12H2,1-2H3;4-5,8H,3,6-7,12-13H2,1-2H3;2-6H,1H3;1-3H,8-9H2,(H,10,11);1-3H,8H2;7H,3-5H2,1-2H3;1H4;1-2H2;1H2.
What are the key properties of 3,4-diaminobenzoic acid;3-(dimethylamino)propan-1-ol;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylic acid;5-[3-(dimethylamino)propoxy]-2-nitroaniline;5-fluoro-2-nitroaniline;hydrazine;methane;4-methoxybenzaldehyde;hydrate?
3,4-diaminobenzoic acid;3-(dimethylamino)propan-1-ol;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylic acid;5-[3-(dimethylamino)propoxy]-2-nitroaniline;5-fluoro-2-nitroaniline;hydrazine;methane;4-methoxybenzaldehyde;hydrate has a molecular weight of 1841.17 g/mol, XLogP of 12.80, 33 rotatable bonds, 14 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diaminobenzoic acid;3-(dimethylamino)propan-1-ol;4-[3-(dimethylamino)propoxy]benzene-1,2-diamine;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylic acid;5-[3-(dimethylamino)propoxy]-2-nitroaniline;5-fluoro-2-nitroaniline;hydrazine;methane;4-methoxybenzaldehyde;hydrate is sourced from PubChem (CID 158064785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).