2-benzyl-1-cyano-3-[(2S,3R,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]guanidine

C22H25N5O6 — CID 118718819

IUPAC2-benzyl-1-cyano-3-[(2S,3R,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]guanidine
SMILESCOC(OC)[C@@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](N/C(=N/Cc2ccccc2)NC#N)[C@H]1O
InChIInChI=1S/C22H25N5O6/c1-22(20(31-2)32-3)19(28)18(16-11-15(27(29)30)9-10-17(16)33-22)26-21(25-13-23)24-12-14-7-5-4-6-8-14/h4-11,18-20,28H,12H2,1-3H3,(H2,24,25,26)/t18-,19-,22+/m1/s1
InChIKeyZTGOJUNRXOKHRM-KNKQGSTJSA-N
MW455.47 g/mol
LogP1.98
Rot. Bonds7

About 2-benzyl-1-cyano-3-[(2S,3R,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]guanidine

2-benzyl-1-cyano-3-[(2S,3R,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]guanidine (PubChem CID 118718819) has the molecular formula C22H25N5O6 and a molecular weight of 455.47 g/mol. Its IUPAC name is 2-benzyl-1-cyano-3-[(2S,3R,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]guanidine.

Molecular Properties

Compound Name2-benzyl-1-cyano-3-[(2S,3R,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]guanidine
PubChem CID118718819
Molecular FormulaC22H25N5O6
Molecular Weight455.47 g/mol
Exact Mass455.18
IUPAC Name2-benzyl-1-cyano-3-[(2S,3R,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]guanidine
SMILESCOC(OC)[C@@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](N/C(=N/Cc2ccccc2)NC#N)[C@H]1O
InChIInChI=1S/C22H25N5O6/c1-22(20(31-2)32-3)19(28)18(16-11-15(27(29)30)9-10-17(16)33-22)26-21(25-13-23)24-12-14-7-5-4-6-8-14/h4-11,18-20,28H,12H2,1-3H3,(H2,24,25,26)/t18-,19-,22+/m1/s1
InChIKeyZTGOJUNRXOKHRM-KNKQGSTJSA-N
XLogP1.98
TPSA151.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 51.98
H-Bond Donors ≤ 53
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 2-benzyl-1-cyano-3-[(2S,3R,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]guanidine?
The IUPAC name of 2-benzyl-1-cyano-3-[(2S,3R,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]guanidine (CID 118718819) is 2-benzyl-1-cyano-3-[(2S,3R,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]guanidine.
What is the SMILES notation for 2-benzyl-1-cyano-3-[(2S,3R,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]guanidine?
The canonical SMILES for 2-benzyl-1-cyano-3-[(2S,3R,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]guanidine is COC(OC)[C@@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](N/C(=N/Cc2ccccc2)NC#N)[C@H]1O.
What is the InChIKey of 2-benzyl-1-cyano-3-[(2S,3R,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]guanidine?
The InChIKey is ZTGOJUNRXOKHRM-KNKQGSTJSA-N. The full InChI is InChI=1S/C22H25N5O6/c1-22(20(31-2)32-3)19(28)18(16-11-15(27(29)30)9-10-17(16)33-22)26-21(25-13-23)24-12-14-7-5-4-6-8-14/h4-11,18-20,28H,12H2,1-3H3,(H2,24,25,26)/t18-,19-,22+/m1/s1.
What are the key properties of 2-benzyl-1-cyano-3-[(2S,3R,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]guanidine?
2-benzyl-1-cyano-3-[(2S,3R,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]guanidine has a molecular weight of 455.47 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-cyano-3-[(2S,3R,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]guanidine is sourced from PubChem (CID 118718819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).