1-cyano-1-(6-ethynyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-phenylguanidine

C21H20N4O2 — CID 19882430

IUPAC1-cyano-1-(6-ethynyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-phenylguanidine
SMILESC#Cc1ccc2c(c1)C(N(C#N)/C(N)=N/c1ccccc1)C(O)C(C)(C)O2
InChIInChI=1S/C21H20N4O2/c1-4-14-10-11-17-16(12-14)18(19(26)21(2,3)27-17)25(13-22)20(23)24-15-8-6-5-7-9-15/h1,5-12,18-19,26H,2-3H3,(H2,23,24)
InChIKeyWALYVKKKMYOULP-UHFFFAOYSA-N
MW360.42 g/mol
LogP2.67
Rot. Bonds2

About 1-cyano-1-(6-ethynyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-phenylguanidine

1-cyano-1-(6-ethynyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-phenylguanidine (PubChem CID 19882430) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 1-cyano-1-(6-ethynyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-phenylguanidine.

Molecular Properties

Compound Name1-cyano-1-(6-ethynyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-phenylguanidine
PubChem CID19882430
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name1-cyano-1-(6-ethynyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-phenylguanidine
SMILESC#Cc1ccc2c(c1)C(N(C#N)/C(N)=N/c1ccccc1)C(O)C(C)(C)O2
InChIInChI=1S/C21H20N4O2/c1-4-14-10-11-17-16(12-14)18(19(26)21(2,3)27-17)25(13-22)20(23)24-15-8-6-5-7-9-15/h1,5-12,18-19,26H,2-3H3,(H2,23,24)
InChIKeyWALYVKKKMYOULP-UHFFFAOYSA-N
XLogP2.67
TPSA94.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-1-(6-ethynyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-phenylguanidine?
The IUPAC name of 1-cyano-1-(6-ethynyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-phenylguanidine (CID 19882430) is 1-cyano-1-(6-ethynyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-phenylguanidine.
What is the SMILES notation for 1-cyano-1-(6-ethynyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-phenylguanidine?
The canonical SMILES for 1-cyano-1-(6-ethynyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-phenylguanidine is C#Cc1ccc2c(c1)C(N(C#N)/C(N)=N/c1ccccc1)C(O)C(C)(C)O2.
What is the InChIKey of 1-cyano-1-(6-ethynyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-phenylguanidine?
The InChIKey is WALYVKKKMYOULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-4-14-10-11-17-16(12-14)18(19(26)21(2,3)27-17)25(13-22)20(23)24-15-8-6-5-7-9-15/h1,5-12,18-19,26H,2-3H3,(H2,23,24).
What are the key properties of 1-cyano-1-(6-ethynyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-phenylguanidine?
1-cyano-1-(6-ethynyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-phenylguanidine has a molecular weight of 360.42 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-1-(6-ethynyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-phenylguanidine is sourced from PubChem (CID 19882430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).