1-cyano-2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-1-(3-methylphenyl)guanidine

C21H21N5O2 — CID 23184315

IUPAC1-cyano-2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-1-(3-methylphenyl)guanidine
SMILESCc1cccc(N(C#N)/C(N)=N/C2c3cc(C#N)ccc3OC(C)(C)C2O)c1
InChIInChI=1S/C21H21N5O2/c1-13-5-4-6-15(9-13)26(12-23)20(24)25-18-16-10-14(11-22)7-8-17(16)28-21(2,3)19(18)27/h4-10,18-19,27H,1-3H3,(H2,24,25)
InChIKeyNSXKTVQYGJHQNF-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.74
Rot. Bonds2

About 1-cyano-2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-1-(3-methylphenyl)guanidine

1-cyano-2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-1-(3-methylphenyl)guanidine (PubChem CID 23184315) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 1-cyano-2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-1-(3-methylphenyl)guanidine.

Molecular Properties

Compound Name1-cyano-2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-1-(3-methylphenyl)guanidine
PubChem CID23184315
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name1-cyano-2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-1-(3-methylphenyl)guanidine
SMILESCc1cccc(N(C#N)/C(N)=N/C2c3cc(C#N)ccc3OC(C)(C)C2O)c1
InChIInChI=1S/C21H21N5O2/c1-13-5-4-6-15(9-13)26(12-23)20(24)25-18-16-10-14(11-22)7-8-17(16)28-21(2,3)19(18)27/h4-10,18-19,27H,1-3H3,(H2,24,25)
InChIKeyNSXKTVQYGJHQNF-UHFFFAOYSA-N
XLogP2.74
TPSA118.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-1-(3-methylphenyl)guanidine?
The IUPAC name of 1-cyano-2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-1-(3-methylphenyl)guanidine (CID 23184315) is 1-cyano-2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-1-(3-methylphenyl)guanidine.
What is the SMILES notation for 1-cyano-2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-1-(3-methylphenyl)guanidine?
The canonical SMILES for 1-cyano-2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-1-(3-methylphenyl)guanidine is Cc1cccc(N(C#N)/C(N)=N/C2c3cc(C#N)ccc3OC(C)(C)C2O)c1.
What is the InChIKey of 1-cyano-2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-1-(3-methylphenyl)guanidine?
The InChIKey is NSXKTVQYGJHQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-13-5-4-6-15(9-13)26(12-23)20(24)25-18-16-10-14(11-22)7-8-17(16)28-21(2,3)19(18)27/h4-10,18-19,27H,1-3H3,(H2,24,25).
What are the key properties of 1-cyano-2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-1-(3-methylphenyl)guanidine?
1-cyano-2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-1-(3-methylphenyl)guanidine has a molecular weight of 375.43 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-1-(3-methylphenyl)guanidine is sourced from PubChem (CID 23184315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).