diethyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl methanetricarboxylate

C17H21N3O7 — CID 126656234

IUPACdiethyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl methanetricarboxylate
SMILESCCOC(=O)C(C(=O)OCC)C(=O)OCCNc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C17H21N3O7/c1-3-25-14(21)13(15(22)26-4-2)16(23)27-8-7-18-10-5-6-11-12(9-10)20-17(24)19-11/h5-6,9,13,18H,3-4,7-8H2,1-2H3,(H2,19,20,24)
InChIKeyDTYSALRFRZYUMA-UHFFFAOYSA-N
MW379.37 g/mol
LogP0.55
Rot. Bonds9

About diethyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl methanetricarboxylate

diethyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl methanetricarboxylate (PubChem CID 126656234) has the molecular formula C17H21N3O7 and a molecular weight of 379.37 g/mol. Its IUPAC name is diethyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl methanetricarboxylate.

Molecular Properties

Compound Namediethyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl methanetricarboxylate
PubChem CID126656234
Molecular FormulaC17H21N3O7
Molecular Weight379.37 g/mol
Exact Mass379.14
IUPAC Namediethyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl methanetricarboxylate
SMILESCCOC(=O)C(C(=O)OCC)C(=O)OCCNc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C17H21N3O7/c1-3-25-14(21)13(15(22)26-4-2)16(23)27-8-7-18-10-5-6-11-12(9-10)20-17(24)19-11/h5-6,9,13,18H,3-4,7-8H2,1-2H3,(H2,19,20,24)
InChIKeyDTYSALRFRZYUMA-UHFFFAOYSA-N
XLogP0.55
TPSA139.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_A(5)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]propanedioate
CID 121329545
5-(3-methylbutylamino)-1,3-dihydrobenzimidazol-2-one
CID 28622281
methyl (2S)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butanoate
CID 99636827
5-(2-methylbutylamino)-1,3-dihydrobenzimidazol-2-one
CID 43201929
methyl 2,2-dimethyl-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propanoate
CID 115233592
5-[(3,5-dimethylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 60688526
3-amino-2-methyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 62670322
2,2-difluoro-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 103605142
2-amino-5-methoxy-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanamide
CID 81082977
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 4-propoxybenzoate
CID 18074969
methyl 2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]acetate
CID 115142201
5-[(1-amino-2-methylpropan-2-yl)amino]-1,3-dihydrobenzimidazol-2-one
CID 115131681

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl methanetricarboxylate?
The IUPAC name of diethyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl methanetricarboxylate (CID 126656234) is diethyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl methanetricarboxylate.
What is the SMILES notation for diethyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl methanetricarboxylate?
The canonical SMILES for diethyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl methanetricarboxylate is CCOC(=O)C(C(=O)OCC)C(=O)OCCNc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of diethyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl methanetricarboxylate?
The InChIKey is DTYSALRFRZYUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O7/c1-3-25-14(21)13(15(22)26-4-2)16(23)27-8-7-18-10-5-6-11-12(9-10)20-17(24)19-11/h5-6,9,13,18H,3-4,7-8H2,1-2H3,(H2,19,20,24).
What are the key properties of diethyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl methanetricarboxylate?
diethyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl methanetricarboxylate has a molecular weight of 379.37 g/mol, XLogP of 0.55, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl methanetricarboxylate is sourced from PubChem (CID 126656234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).