phenyl N-cyano-N'-[(2S,3S,4R)-6-cyano-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]carbamimidate

C22H22N4O5 — CID 20708466

IUPACphenyl N-cyano-N'-[(2S,3S,4R)-6-cyano-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]carbamimidate
SMILESCOC(OC)[C@@]1(C)Oc2ccc(C#N)cc2[C@@H](/N=C(/NC#N)Oc2ccccc2)[C@@H]1O
InChIInChI=1S/C22H22N4O5/c1-22(20(28-2)29-3)19(27)18(16-11-14(12-23)9-10-17(16)31-22)26-21(25-13-24)30-15-7-5-4-6-8-15/h4-11,18-20,27H,1-3H3,(H,25,26)/t18-,19+,22+/m1/s1
InChIKeyVQAKHXUUENCXPV-DXIQSLLYSA-N
MW422.44 g/mol
LogP2.24
Rot. Bonds5

About phenyl N-cyano-N'-[(2S,3S,4R)-6-cyano-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]carbamimidate

phenyl N-cyano-N'-[(2S,3S,4R)-6-cyano-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]carbamimidate (PubChem CID 20708466) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is phenyl N-cyano-N'-[(2S,3S,4R)-6-cyano-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]carbamimidate.

Molecular Properties

Compound Namephenyl N-cyano-N'-[(2S,3S,4R)-6-cyano-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]carbamimidate
PubChem CID20708466
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Namephenyl N-cyano-N'-[(2S,3S,4R)-6-cyano-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]carbamimidate
SMILESCOC(OC)[C@@]1(C)Oc2ccc(C#N)cc2[C@@H](/N=C(/NC#N)Oc2ccccc2)[C@@H]1O
InChIInChI=1S/C22H22N4O5/c1-22(20(28-2)29-3)19(27)18(16-11-14(12-23)9-10-17(16)31-22)26-21(25-13-24)30-15-7-5-4-6-8-15/h4-11,18-20,27H,1-3H3,(H,25,26)/t18-,19+,22+/m1/s1
InChIKeyVQAKHXUUENCXPV-DXIQSLLYSA-N
XLogP2.24
TPSA129.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl N-cyano-N'-[(2S,3S,4R)-6-cyano-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]carbamimidate?
The IUPAC name of phenyl N-cyano-N'-[(2S,3S,4R)-6-cyano-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]carbamimidate (CID 20708466) is phenyl N-cyano-N'-[(2S,3S,4R)-6-cyano-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]carbamimidate.
What is the SMILES notation for phenyl N-cyano-N'-[(2S,3S,4R)-6-cyano-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]carbamimidate?
The canonical SMILES for phenyl N-cyano-N'-[(2S,3S,4R)-6-cyano-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]carbamimidate is COC(OC)[C@@]1(C)Oc2ccc(C#N)cc2[C@@H](/N=C(/NC#N)Oc2ccccc2)[C@@H]1O.
What is the InChIKey of phenyl N-cyano-N'-[(2S,3S,4R)-6-cyano-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]carbamimidate?
The InChIKey is VQAKHXUUENCXPV-DXIQSLLYSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-22(20(28-2)29-3)19(27)18(16-11-14(12-23)9-10-17(16)31-22)26-21(25-13-24)30-15-7-5-4-6-8-15/h4-11,18-20,27H,1-3H3,(H,25,26)/t18-,19+,22+/m1/s1.
What are the key properties of phenyl N-cyano-N'-[(2S,3S,4R)-6-cyano-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]carbamimidate?
phenyl N-cyano-N'-[(2S,3S,4R)-6-cyano-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]carbamimidate has a molecular weight of 422.44 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-cyano-N'-[(2S,3S,4R)-6-cyano-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]carbamimidate is sourced from PubChem (CID 20708466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).