3-amino-4-methylbenzoic acid;(3-amino-4-methylphenyl)-pyrrolidin-1-ylmethanone;2-(dimethylamino)ethyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate;methyl 4-[[2-amino-5-(pyrrolidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-5-(pyrrolidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate;4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoic acid

C129H146N18O18 — CID 160820587

IUPAC3-amino-4-methylbenzoic acid;(3-amino-4-methylphenyl)-pyrrolidin-1-ylmethanone;2-(dimethylamino)ethyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate;methyl 4-[[2-amino-5-(pyrrolidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-5-(pyrrolidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate;4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoic acid
SMILESCOC(=O)c1ccc(CNc2cc(C(=O)N3CCCC3)ccc2C)cc1.COC(=O)c1ccc(CNc2cc(C(=O)N3CCCC3)ccc2N)cc1.COC(=O)c1ccc(Cn2c(C)nc3ccc(C(=O)N4CCCC4)cc32)cc1.Cc1ccc(C(=O)N2CCCC2)cc1N.Cc1ccc(C(=O)O)cc1N.Cc1nc2ccc(C(=O)N3CCCC3)cc2n1Cc1ccc(C(=O)O)cc1.Cc1nc2ccc(C(=O)N3CCCC3)cc2n1Cc1ccc(C(=O)OCCN(C)C)cc1
InChIInChI=1S/C25H30N4O3.C22H23N3O3.C21H21N3O3.C21H24N2O3.C20H23N3O3.C12H16N2O.C8H9NO2/c1-18-26-22-11-10-21(24(30)28-12-4-5-13-28)16-23(22)29(18)17-19-6-8-20(9-7-19)25(31)32-15-14-27(2)3;1-15-23-19-10-9-18(21(26)24-11-3-4-12-24)13-20(19)25(15)14-16-5-7-17(8-6-16)22(27)28-2;1-14-22-18-9-8-17(20(25)23-10-2-3-11-23)12-19(18)24(14)13-15-4-6-16(7-5-15)21(26)27;1-15-5-8-18(20(24)23-11-3-4-12-23)13-19(15)22-14-16-6-9-17(10-7-16)21(25)26-2;1-26-20(25)15-6-4-14(5-7-15)13-22-18-12-16(8-9-17(18)21)19(24)23-10-2-3-11-23;1-9-4-5-10(8-11(9)13)12(15)14-6-2-3-7-14;1-5-2-3-6(8(10)11)4-7(5)9/h6-11,16H,4-5,12-15,17H2,1-3H3;5-10,13H,3-4,11-12,14H2,1-2H3;4-9,12H,2-3,10-11,13H2,1H3,(H,26,27);5-10,13,22H,3-4,11-12,14H2,1-2H3;4-9,12,22H,2-3,10-11,13,21H2,1H3;4-5,8H,2-3,6-7,13H2,1H3;2-4H,9H2,1H3,(H,10,11)
InChIKeySFMKXGZGTCXHFU-UHFFFAOYSA-N
MW2236.69 g/mol
LogP19.71
Rot. Bonds27

About 3-amino-4-methylbenzoic acid;(3-amino-4-methylphenyl)-pyrrolidin-1-ylmethanone;2-(dimethylamino)ethyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate;methyl 4-[[2-amino-5-(pyrrolidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-5-(pyrrolidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate;4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoic acid

3-amino-4-methylbenzoic acid;(3-amino-4-methylphenyl)-pyrrolidin-1-ylmethanone;2-(dimethylamino)ethyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate;methyl 4-[[2-amino-5-(pyrrolidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-5-(pyrrolidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate;4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoic acid (PubChem CID 160820587) has the molecular formula C129H146N18O18 and a molecular weight of 2236.69 g/mol. Its IUPAC name is 3-amino-4-methylbenzoic acid;(3-amino-4-methylphenyl)-pyrrolidin-1-ylmethanone;2-(dimethylamino)ethyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate;methyl 4-[[2-amino-5-(pyrrolidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-5-(pyrrolidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate;4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-amino-4-methylbenzoic acid;(3-amino-4-methylphenyl)-pyrrolidin-1-ylmethanone;2-(dimethylamino)ethyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate;methyl 4-[[2-amino-5-(pyrrolidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-5-(pyrrolidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate;4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoic acid
PubChem CID160820587
Molecular FormulaC129H146N18O18
Molecular Weight2236.69 g/mol
Exact Mass2235.11
IUPAC Name3-amino-4-methylbenzoic acid;(3-amino-4-methylphenyl)-pyrrolidin-1-ylmethanone;2-(dimethylamino)ethyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate;methyl 4-[[2-amino-5-(pyrrolidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-5-(pyrrolidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate;4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoic acid
SMILESCOC(=O)c1ccc(CNc2cc(C(=O)N3CCCC3)ccc2C)cc1.COC(=O)c1ccc(CNc2cc(C(=O)N3CCCC3)ccc2N)cc1.COC(=O)c1ccc(Cn2c(C)nc3ccc(C(=O)N4CCCC4)cc32)cc1.Cc1ccc(C(=O)N2CCCC2)cc1N.Cc1ccc(C(=O)O)cc1N.Cc1nc2ccc(C(=O)N3CCCC3)cc2n1Cc1ccc(C(=O)O)cc1.Cc1nc2ccc(C(=O)N3CCCC3)cc2n1Cc1ccc(C(=O)OCCN(C)C)cc1
InChIInChI=1S/C25H30N4O3.C22H23N3O3.C21H21N3O3.C21H24N2O3.C20H23N3O3.C12H16N2O.C8H9NO2/c1-18-26-22-11-10-21(24(30)28-12-4-5-13-28)16-23(22)29(18)17-19-6-8-20(9-7-19)25(31)32-15-14-27(2)3;1-15-23-19-10-9-18(21(26)24-11-3-4-12-24)13-20(19)25(15)14-16-5-7-17(8-6-16)22(27)28-2;1-14-22-18-9-8-17(20(25)23-10-2-3-11-23)12-19(18)24(14)13-15-4-6-16(7-5-15)21(26)27;1-15-5-8-18(20(24)23-11-3-4-12-23)13-19(15)22-14-16-6-9-17(10-7-16)21(25)26-2;1-26-20(25)15-6-4-14(5-7-15)13-22-18-12-16(8-9-17(18)21)19(24)23-10-2-3-11-23;1-9-4-5-10(8-11(9)13)12(15)14-6-2-3-7-14;1-5-2-3-6(8(10)11)4-7(5)9/h6-11,16H,4-5,12-15,17H2,1-3H3;5-10,13H,3-4,11-12,14H2,1-2H3;4-9,12H,2-3,10-11,13H2,1H3,(H,26,27);5-10,13,22H,3-4,11-12,14H2,1-2H3;4-9,12,22H,2-3,10-11,13,21H2,1H3;4-5,8H,2-3,6-7,13H2,1H3;2-4H,9H2,1H3,(H,10,11)
InChIKeySFMKXGZGTCXHFU-UHFFFAOYSA-N
XLogP19.71
TPSA460.48 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds27
Heavy Atoms165
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002236.69
LogP ≤ 519.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 3-amino-4-methylbenzoic acid;(3-amino-4-methylphenyl)-pyrrolidin-1-ylmethanone;2-(dimethylamino)ethyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate;methyl 4-[[2-amino-5-(pyrrolidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-5-(pyrrolidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate;4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methylbenzoic acid;(3-amino-4-methylphenyl)-pyrrolidin-1-ylmethanone;2-(dimethylamino)ethyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate;methyl 4-[[2-amino-5-(pyrrolidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-5-(pyrrolidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate;4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-amino-4-methylbenzoic acid;(3-amino-4-methylphenyl)-pyrrolidin-1-ylmethanone;2-(dimethylamino)ethyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate;methyl 4-[[2-amino-5-(pyrrolidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-5-(pyrrolidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate;4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoic acid (CID 160820587) is 3-amino-4-methylbenzoic acid;(3-amino-4-methylphenyl)-pyrrolidin-1-ylmethanone;2-(dimethylamino)ethyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate;methyl 4-[[2-amino-5-(pyrrolidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-5-(pyrrolidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate;4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-amino-4-methylbenzoic acid;(3-amino-4-methylphenyl)-pyrrolidin-1-ylmethanone;2-(dimethylamino)ethyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate;methyl 4-[[2-amino-5-(pyrrolidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-5-(pyrrolidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate;4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-amino-4-methylbenzoic acid;(3-amino-4-methylphenyl)-pyrrolidin-1-ylmethanone;2-(dimethylamino)ethyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate;methyl 4-[[2-amino-5-(pyrrolidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-5-(pyrrolidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate;4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoic acid is COC(=O)c1ccc(CNc2cc(C(=O)N3CCCC3)ccc2C)cc1.COC(=O)c1ccc(CNc2cc(C(=O)N3CCCC3)ccc2N)cc1.COC(=O)c1ccc(Cn2c(C)nc3ccc(C(=O)N4CCCC4)cc32)cc1.Cc1ccc(C(=O)N2CCCC2)cc1N.Cc1ccc(C(=O)O)cc1N.Cc1nc2ccc(C(=O)N3CCCC3)cc2n1Cc1ccc(C(=O)O)cc1.Cc1nc2ccc(C(=O)N3CCCC3)cc2n1Cc1ccc(C(=O)OCCN(C)C)cc1.
What is the InChIKey of 3-amino-4-methylbenzoic acid;(3-amino-4-methylphenyl)-pyrrolidin-1-ylmethanone;2-(dimethylamino)ethyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate;methyl 4-[[2-amino-5-(pyrrolidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-5-(pyrrolidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate;4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoic acid?
The InChIKey is SFMKXGZGTCXHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3.C22H23N3O3.C21H21N3O3.C21H24N2O3.C20H23N3O3.C12H16N2O.C8H9NO2/c1-18-26-22-11-10-21(24(30)28-12-4-5-13-28)16-23(22)29(18)17-19-6-8-20(9-7-19)25(31)32-15-14-27(2)3;1-15-23-19-10-9-18(21(26)24-11-3-4-12-24)13-20(19)25(15)14-16-5-7-17(8-6-16)22(27)28-2;1-14-22-18-9-8-17(20(25)23-10-2-3-11-23)12-19(18)24(14)13-15-4-6-16(7-5-15)21(26)27;1-15-5-8-18(20(24)23-11-3-4-12-23)13-19(15)22-14-16-6-9-17(10-7-16)21(25)26-2;1-26-20(25)15-6-4-14(5-7-15)13-22-18-12-16(8-9-17(18)21)19(24)23-10-2-3-11-23;1-9-4-5-10(8-11(9)13)12(15)14-6-2-3-7-14;1-5-2-3-6(8(10)11)4-7(5)9/h6-11,16H,4-5,12-15,17H2,1-3H3;5-10,13H,3-4,11-12,14H2,1-2H3;4-9,12H,2-3,10-11,13H2,1H3,(H,26,27);5-10,13,22H,3-4,11-12,14H2,1-2H3;4-9,12,22H,2-3,10-11,13,21H2,1H3;4-5,8H,2-3,6-7,13H2,1H3;2-4H,9H2,1H3,(H,10,11).
What are the key properties of 3-amino-4-methylbenzoic acid;(3-amino-4-methylphenyl)-pyrrolidin-1-ylmethanone;2-(dimethylamino)ethyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate;methyl 4-[[2-amino-5-(pyrrolidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-5-(pyrrolidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate;4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoic acid?
3-amino-4-methylbenzoic acid;(3-amino-4-methylphenyl)-pyrrolidin-1-ylmethanone;2-(dimethylamino)ethyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate;methyl 4-[[2-amino-5-(pyrrolidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-5-(pyrrolidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate;4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoic acid has a molecular weight of 2236.69 g/mol, XLogP of 19.71, 27 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methylbenzoic acid;(3-amino-4-methylphenyl)-pyrrolidin-1-ylmethanone;2-(dimethylamino)ethyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate;methyl 4-[[2-amino-5-(pyrrolidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-5-(pyrrolidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate;4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 160820587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).