N-[2-(3,4-dihydroxyphenyl)ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide;ethyl 2-oxo-1,3-dihydrobenzimidazole-5-carboxylate;3-hydroxy-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]propanoic acid;5-methyl-1,3-dihydrobenzimidazol-2-one;methyl 3-hydroxy-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]propanoate;methyl 2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-3-phenylpropanoate;methyl 2-oxo-1,3-dihydrobenzimidazole-5-carboxylate;2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-3-phenylpropanoic acid

C101H97N21O29 — CID 161374250

About N-[2-(3,4-dihydroxyphenyl)ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide;ethyl 2-oxo-1,3-dihydrobenzimidazole-5-carboxylate;3-hydroxy-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]propanoic acid;5-methyl-1,3-dihydrobenzimidazol-2-one;methyl 3-hydroxy-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]propanoate;methyl 2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-3-phenylpropanoate;methyl 2-oxo-1,3-dihydrobenzimidazole-5-carboxylate;2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-3-phenylpropanoic acid

N-[2-(3,4-dihydroxyphenyl)ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide;ethyl 2-oxo-1,3-dihydrobenzimidazole-5-carboxylate;3-hydroxy-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]propanoic acid;5-methyl-1,3-dihydrobenzimidazol-2-one;methyl 3-hydroxy-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]propanoate;methyl 2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-3-phenylpropanoate;methyl 2-oxo-1,3-dihydrobenzimidazole-5-carboxylate;2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-3-phenylpropanoic acid (PubChem CID 161374250) has the molecular formula C101H97N21O29 and a molecular weight of 2069.00 g/mol. Its IUPAC name is N-[2-(3,4-dihydroxyphenyl)ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide;ethyl 2-oxo-1,3-dihydrobenzimidazole-5-carboxylate;3-hydroxy-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]propanoic acid;5-methyl-1,3-dihydrobenzimidazol-2-one;methyl 3-hydroxy-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]propanoate;methyl 2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-3-phenylpropanoate;methyl 2-oxo-1,3-dihydrobenzimidazole-5-carboxylate;2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: N-[2-(3,4-dihydroxyphenyl)ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide;ethyl 2-oxo-1,3-dihydrobenzimidazole-5-carboxylate;3-hydroxy-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]propanoic acid;5-methyl-1,3-dihydrobenzimidazol-2-one;methyl 3-hydroxy-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]propanoate;methyl 2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-3-phenylpropanoate;methyl 2-oxo-1,3-dihydrobenzimidazole-5-carboxylate;2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-3-phenylpropanoic acid
• PubChem CID: 161374250
• Molecular Formula: C101H97N21O29
• Molecular Weight: 2069.00 g/mol
• Exact Mass: 2067.68
• IUPAC Name: N-[2-(3,4-dihydroxyphenyl)ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide;ethyl 2-oxo-1,3-dihydrobenzimidazole-5-carboxylate;3-hydroxy-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]propanoic acid;5-methyl-1,3-dihydrobenzimidazol-2-one;methyl 3-hydroxy-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]propanoate;methyl 2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-3-phenylpropanoate;methyl 2-oxo-1,3-dihydrobenzimidazole-5-carboxylate;2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-3-phenylpropanoic acid
• SMILES: CCOC(=O)c1ccc2[nH]c(=O)[nH]c2c1.COC(=O)C(CO)NC(=O)c1ccc2[nH]c(=O)[nH]c2c1.COC(=O)C(Cc1ccccc1)NC(=O)c1ccc2[nH]c(=O)[nH]c2c1.COC(=O)c1ccc2[nH]c(=O)[nH]c2c1.Cc1ccc2[nH]c(=O)[nH]c2c1.O=C(NC(CO)C(=O)O)c1ccc2[nH]c(=O)[nH]c2c1.O=C(NC(Cc1ccccc1)C(=O)O)c1ccc2[nH]c(=O)[nH]c2c1.O=C(NCCc1ccc(O)c(O)c1)c1ccc2[nH]c(=O)[nH]c2c1
• InChI: InChI=1S/C18H17N3O4.C17H15N3O4.C16H15N3O4.C12H13N3O5.C11H11N3O5.C10H10N2O3.C9H8N2O3.C8H8N2O/c1-25-17(23)15(9-11-5-3-2-4-6-11)19-16(22)12-7-8-13-14(10-12)21-18(24)20-13;21-15(11-6-7-12-13(9-11)20-17(24)19-12)18-14(16(22)23)8-10-4-2-1-3-5-10;20-13-4-1-9(7-14(13)21)5-6-17-15(22)10-2-3-11-12(8-10)19-16(23)18-11;1-20-11(18)9(5-16)13-10(17)6-2-3-7-8(4-6)15-12(19)14-7;15-4-8(10(17)18)12-9(16)5-1-2-6-7(3-5)14-11(19)13-6;1-2-15-9(13)6-3-4-7-8(5-6)12-10(14)11-7;1-14-8(12)5-2-3-6-7(4-5)11-9(13)10-6;1-5-2-3-6-7(4-5)10-8(11)9-6/h2-8,10,15H,9H2,1H3,(H,19,22)(H2,20,21,24);1-7,9,14H,8H2,(H,18,21)(H,22,23)(H2,19,20,24);1-4,7-8,20-21H,5-6H2,(H,17,22)(H2,18,19,23);2-4,9,16H,5H2,1H3,(H,13,17)(H2,14,15,19);1-3,8,15H,4H2,(H,12,16)(H,17,18)(H2,13,14,19);3-5H,2H2,1H3,(H2,11,12,14);2-4H,1H3,(H2,10,11,13);2-4H,1H3,(H2,9,10,11)
• InChIKey: VQWFNZQLULZFOZ-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 795.42 Ų
• H-Bond Donors: 27
• H-Bond Acceptors: 27
• Rotatable Bonds: 25
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2069.00
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	27
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide;ethyl 2-oxo-1,3-dihydrobenzimidazole-5-carboxylate;3-hydroxy-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]propanoic acid;5-methyl-1,3-dihydrobenzimidazol-2-one;methyl 3-hydroxy-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]propanoate;methyl 2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-3-phenylpropanoate;methyl 2-oxo-1,3-dihydrobenzimidazole-5-carboxylate;2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-3-phenylpropanoic acid?

The IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide;ethyl 2-oxo-1,3-dihydrobenzimidazole-5-carboxylate;3-hydroxy-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]propanoic acid;5-methyl-1,3-dihydrobenzimidazol-2-one;methyl 3-hydroxy-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]propanoate;methyl 2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-3-phenylpropanoate;methyl 2-oxo-1,3-dihydrobenzimidazole-5-carboxylate;2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-3-phenylpropanoic acid (CID 161374250) is N-[2-(3,4-dihydroxyphenyl)ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide;ethyl 2-oxo-1,3-dihydrobenzimidazole-5-carboxylate;3-hydroxy-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]propanoic acid;5-methyl-1,3-dihydrobenzimidazol-2-one;methyl 3-hydroxy-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]propanoate;methyl 2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-3-phenylpropanoate;methyl 2-oxo-1,3-dihydrobenzimidazole-5-carboxylate;2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-3-phenylpropanoic acid.

What is the SMILES notation for N-[2-(3,4-dihydroxyphenyl)ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide;ethyl 2-oxo-1,3-dihydrobenzimidazole-5-carboxylate;3-hydroxy-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]propanoic acid;5-methyl-1,3-dihydrobenzimidazol-2-one;methyl 3-hydroxy-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]propanoate;methyl 2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-3-phenylpropanoate;methyl 2-oxo-1,3-dihydrobenzimidazole-5-carboxylate;2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-3-phenylpropanoic acid?

The canonical SMILES for N-[2-(3,4-dihydroxyphenyl)ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide;ethyl 2-oxo-1,3-dihydrobenzimidazole-5-carboxylate;3-hydroxy-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]propanoic acid;5-methyl-1,3-dihydrobenzimidazol-2-one;methyl 3-hydroxy-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]propanoate;methyl 2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-3-phenylpropanoate;methyl 2-oxo-1,3-dihydrobenzimidazole-5-carboxylate;2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-3-phenylpropanoic acid is CCOC(=O)c1ccc2[nH]c(=O)[nH]c2c1.COC(=O)C(CO)NC(=O)c1ccc2[nH]c(=O)[nH]c2c1.COC(=O)C(Cc1ccccc1)NC(=O)c1ccc2[nH]c(=O)[nH]c2c1.COC(=O)c1ccc2[nH]c(=O)[nH]c2c1.Cc1ccc2[nH]c(=O)[nH]c2c1.O=C(NC(CO)C(=O)O)c1ccc2[nH]c(=O)[nH]c2c1.O=C(NC(Cc1ccccc1)C(=O)O)c1ccc2[nH]c(=O)[nH]c2c1.O=C(NCCc1ccc(O)c(O)c1)c1ccc2[nH]c(=O)[nH]c2c1.

What is the InChIKey of N-[2-(3,4-dihydroxyphenyl)ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide;ethyl 2-oxo-1,3-dihydrobenzimidazole-5-carboxylate;3-hydroxy-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]propanoic acid;5-methyl-1,3-dihydrobenzimidazol-2-one;methyl 3-hydroxy-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]propanoate;methyl 2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-3-phenylpropanoate;methyl 2-oxo-1,3-dihydrobenzimidazole-5-carboxylate;2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-3-phenylpropanoic acid?

The InChIKey is VQWFNZQLULZFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4.C17H15N3O4.C16H15N3O4.C12H13N3O5.C11H11N3O5.C10H10N2O3.C9H8N2O3.C8H8N2O/c1-25-17(23)15(9-11-5-3-2-4-6-11)19-16(22)12-7-8-13-14(10-12)21-18(24)20-13;21-15(11-6-7-12-13(9-11)20-17(24)19-12)18-14(16(22)23)8-10-4-2-1-3-5-10;20-13-4-1-9(7-14(13)21)5-6-17-15(22)10-2-3-11-12(8-10)19-16(23)18-11;1-20-11(18)9(5-16)13-10(17)6-2-3-7-8(4-6)15-12(19)14-7;15-4-8(10(17)18)12-9(16)5-1-2-6-7(3-5)14-11(19)13-6;1-2-15-9(13)6-3-4-7-8(5-6)12-10(14)11-7;1-14-8(12)5-2-3-6-7(4-5)11-9(13)10-6;1-5-2-3-6-7(4-5)10-8(11)9-6/h2-8,10,15H,9H2,1H3,(H,19,22)(H2,20,21,24);1-7,9,14H,8H2,(H,18,21)(H,22,23)(H2,19,20,24);1-4,7-8,20-21H,5-6H2,(H,17,22)(H2,18,19,23);2-4,9,16H,5H2,1H3,(H,13,17)(H2,14,15,19);1-3,8,15H,4H2,(H,12,16)(H,17,18)(H2,13,14,19);3-5H,2H2,1H3,(H2,11,12,14);2-4H,1H3,(H2,10,11,13);2-4H,1H3,(H2,9,10,11).

What are the key properties of N-[2-(3,4-dihydroxyphenyl)ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide;ethyl 2-oxo-1,3-dihydrobenzimidazole-5-carboxylate;3-hydroxy-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]propanoic acid;5-methyl-1,3-dihydrobenzimidazol-2-one;methyl 3-hydroxy-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]propanoate;methyl 2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-3-phenylpropanoate;methyl 2-oxo-1,3-dihydrobenzimidazole-5-carboxylate;2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-3-phenylpropanoic acid?

N-[2-(3,4-dihydroxyphenyl)ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide;ethyl 2-oxo-1,3-dihydrobenzimidazole-5-carboxylate;3-hydroxy-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]propanoic acid;5-methyl-1,3-dihydrobenzimidazol-2-one;methyl 3-hydroxy-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]propanoate;methyl 2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-3-phenylpropanoate;methyl 2-oxo-1,3-dihydrobenzimidazole-5-carboxylate;2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 2069.00 g/mol, XLogP of 4.88, 25 rotatable bonds, 27 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dihydroxyphenyl)ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide;ethyl 2-oxo-1,3-dihydrobenzimidazole-5-carboxylate;3-hydroxy-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]propanoic acid;5-methyl-1,3-dihydrobenzimidazol-2-one;methyl 3-hydroxy-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]propanoate;methyl 2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-3-phenylpropanoate;methyl 2-oxo-1,3-dihydrobenzimidazole-5-carboxylate;2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 161374250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).