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

C109H121N15O15 — CID 91545449

IUPAC2-(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.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/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/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
InChIKeyPVVYWOWQCXIIBE-UHFFFAOYSA-N
MW1881.26 g/mol
LogP16.62
Rot. Bonds25

About 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

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 91545449) has the molecular formula C109H121N15O15 and a molecular weight of 1881.26 g/mol. Its IUPAC name is 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 Name2-(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 CID91545449
Molecular FormulaC109H121N15O15
Molecular Weight1881.26 g/mol
Exact Mass1879.92
IUPAC Name2-(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.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/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/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
InChIKeyPVVYWOWQCXIIBE-UHFFFAOYSA-N
XLogP16.62
TPSA350.83 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds25
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001881.26
LogP ≤ 516.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 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 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 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 91545449) is 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 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 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.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 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 PVVYWOWQCXIIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3.C22H23N3O3.C21H21N3O3.C21H24N2O3.C20H23N3O3/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/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.
What are the key properties of 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?
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 1881.26 g/mol, XLogP of 16.62, 25 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 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 91545449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).