[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate

C20H19N3O4 — CID 8740471

IUPAC[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1
InChIInChI=1S/C20H19N3O4/c1-12-3-5-14(6-4-12)7-10-18(24)27-13(2)19(25)21-15-8-9-16-17(11-15)23-20(26)22-16/h3-11,13H,1-2H3,(H,21,25)(H2,22,23,26)/b10-7+/t13-/m1/s1
InChIKeyACJBTEGPGFXIRA-UTSBKAFOSA-N
MW365.39 g/mol
LogP2.75
Rot. Bonds5

About [(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate

[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate (PubChem CID 8740471) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
PubChem CID8740471
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1
InChIInChI=1S/C20H19N3O4/c1-12-3-5-14(6-4-12)7-10-18(24)27-13(2)19(25)21-15-8-9-16-17(11-15)23-20(26)22-16/h3-11,13H,1-2H3,(H,21,25)(H2,22,23,26)/b10-7+/t13-/m1/s1
InChIKeyACJBTEGPGFXIRA-UTSBKAFOSA-N
XLogP2.75
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-pent-2-enoate
CID 9063294
[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-methoxy-5-methylbenzoate
CID 9000228
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7486392
[1-(4-methylanilino)-1-oxopropan-2-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 4108023
[1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 18274579
[1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 18091777
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 8957420
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549941
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3-(4-methylphenyl)prop-2-enoate
CID 3266177
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187453
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)prop-2-enoate
CID 4003551
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2101542

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate (CID 8740471) is [(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate is Cc1ccc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1.
What is the InChIKey of [(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is ACJBTEGPGFXIRA-UTSBKAFOSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-12-3-5-14(6-4-12)7-10-18(24)27-13(2)19(25)21-15-8-9-16-17(11-15)23-20(26)22-16/h3-11,13H,1-2H3,(H,21,25)(H2,22,23,26)/b10-7+/t13-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate?
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 365.39 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 8740471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).