tert-butyl 5-cyano-2-[[3-[C-(2,4-dihydroxyphenyl)-N-methylcarbonimidoyl]oxiran-2-yl]amino]benzoate

C22H23N3O5 — CID 142865419

IUPACtert-butyl 5-cyano-2-[[3-[C-(2,4-dihydroxyphenyl)-N-methylcarbonimidoyl]oxiran-2-yl]amino]benzoate
SMILESC/N=C(\c1ccc(O)cc1O)C1OC1Nc1ccc(C#N)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C22H23N3O5/c1-22(2,3)30-21(28)15-9-12(11-23)5-8-16(15)25-20-19(29-20)18(24-4)14-7-6-13(26)10-17(14)27/h5-10,19-20,25-27H,1-4H3/b24-18+
InChIKeyZVMKKDLJZCNBDL-HKOYGPOVSA-N
MW409.44 g/mol
LogP3.18
Rot. Bonds5

About tert-butyl 5-cyano-2-[[3-[C-(2,4-dihydroxyphenyl)-N-methylcarbonimidoyl]oxiran-2-yl]amino]benzoate

tert-butyl 5-cyano-2-[[3-[C-(2,4-dihydroxyphenyl)-N-methylcarbonimidoyl]oxiran-2-yl]amino]benzoate (PubChem CID 142865419) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is tert-butyl 5-cyano-2-[[3-[C-(2,4-dihydroxyphenyl)-N-methylcarbonimidoyl]oxiran-2-yl]amino]benzoate.

Molecular Properties

Compound Nametert-butyl 5-cyano-2-[[3-[C-(2,4-dihydroxyphenyl)-N-methylcarbonimidoyl]oxiran-2-yl]amino]benzoate
PubChem CID142865419
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Nametert-butyl 5-cyano-2-[[3-[C-(2,4-dihydroxyphenyl)-N-methylcarbonimidoyl]oxiran-2-yl]amino]benzoate
SMILESC/N=C(\c1ccc(O)cc1O)C1OC1Nc1ccc(C#N)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C22H23N3O5/c1-22(2,3)30-21(28)15-9-12(11-23)5-8-16(15)25-20-19(29-20)18(24-4)14-7-6-13(26)10-17(14)27/h5-10,19-20,25-27H,1-4H3/b24-18+
InChIKeyZVMKKDLJZCNBDL-HKOYGPOVSA-N
XLogP3.18
TPSA127.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-cyano-2-[[3-[C-(2,4-dihydroxyphenyl)-N-methylcarbonimidoyl]oxiran-2-yl]amino]benzoate?
The IUPAC name of tert-butyl 5-cyano-2-[[3-[C-(2,4-dihydroxyphenyl)-N-methylcarbonimidoyl]oxiran-2-yl]amino]benzoate (CID 142865419) is tert-butyl 5-cyano-2-[[3-[C-(2,4-dihydroxyphenyl)-N-methylcarbonimidoyl]oxiran-2-yl]amino]benzoate.
What is the SMILES notation for tert-butyl 5-cyano-2-[[3-[C-(2,4-dihydroxyphenyl)-N-methylcarbonimidoyl]oxiran-2-yl]amino]benzoate?
The canonical SMILES for tert-butyl 5-cyano-2-[[3-[C-(2,4-dihydroxyphenyl)-N-methylcarbonimidoyl]oxiran-2-yl]amino]benzoate is C/N=C(\c1ccc(O)cc1O)C1OC1Nc1ccc(C#N)cc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-cyano-2-[[3-[C-(2,4-dihydroxyphenyl)-N-methylcarbonimidoyl]oxiran-2-yl]amino]benzoate?
The InChIKey is ZVMKKDLJZCNBDL-HKOYGPOVSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-22(2,3)30-21(28)15-9-12(11-23)5-8-16(15)25-20-19(29-20)18(24-4)14-7-6-13(26)10-17(14)27/h5-10,19-20,25-27H,1-4H3/b24-18+.
What are the key properties of tert-butyl 5-cyano-2-[[3-[C-(2,4-dihydroxyphenyl)-N-methylcarbonimidoyl]oxiran-2-yl]amino]benzoate?
tert-butyl 5-cyano-2-[[3-[C-(2,4-dihydroxyphenyl)-N-methylcarbonimidoyl]oxiran-2-yl]amino]benzoate has a molecular weight of 409.44 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-cyano-2-[[3-[C-(2,4-dihydroxyphenyl)-N-methylcarbonimidoyl]oxiran-2-yl]amino]benzoate is sourced from PubChem (CID 142865419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).