[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

C20H19N3O6 — CID 24979104

IUPAC[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1OC
InChIInChI=1S/C20H19N3O6/c1-27-16-7-3-12(9-17(16)28-2)4-8-19(25)29-11-18(24)21-13-5-6-14-15(10-13)23-20(26)22-14/h3-10H,11H2,1-2H3,(H,21,24)(H2,22,23,26)/b8-4+
InChIKeyCYNWDPWGQPEBFN-XBXARRHUSA-N
MW397.39 g/mol
LogP2.07
Rot. Bonds7

About [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 24979104) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID24979104
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC Name[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1OC
InChIInChI=1S/C20H19N3O6/c1-27-16-7-3-12(9-17(16)28-2)4-8-19(25)29-11-18(24)21-13-5-6-14-15(10-13)23-20(26)22-14/h3-10H,11H2,1-2H3,(H,21,24)(H2,22,23,26)/b8-4+
InChIKeyCYNWDPWGQPEBFN-XBXARRHUSA-N
XLogP2.07
TPSA122.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 24979104) is [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1OC.
What is the InChIKey of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is CYNWDPWGQPEBFN-XBXARRHUSA-N. The full InChI is InChI=1S/C20H19N3O6/c1-27-16-7-3-12(9-17(16)28-2)4-8-19(25)29-11-18(24)21-13-5-6-14-15(10-13)23-20(26)22-14/h3-10H,11H2,1-2H3,(H,21,24)(H2,22,23,26)/b8-4+.
What are the key properties of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 397.39 g/mol, XLogP of 2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 24979104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).