2-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-phenylguanidine

C20H19N5O2 — CID 57236283

IUPAC2-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-phenylguanidine
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](N(/C(N)=N/C#N)c2ccccc2)[C@@H]1O
InChIInChI=1S/C20H19N5O2/c1-20(2)18(26)17(15-10-13(11-21)8-9-16(15)27-20)25(19(23)24-12-22)14-6-4-3-5-7-14/h3-10,17-18,26H,1-2H3,(H2,23,24)/t17-,18+/m1/s1
InChIKeyZYWQRDFMTRWTLT-MSOLQXFVSA-N
MW361.41 g/mol
LogP2.43
Rot. Bonds2

About 2-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-phenylguanidine

2-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-phenylguanidine (PubChem CID 57236283) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 2-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-phenylguanidine.

Molecular Properties

Compound Name2-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-phenylguanidine
PubChem CID57236283
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC Name2-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-phenylguanidine
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](N(/C(N)=N/C#N)c2ccccc2)[C@@H]1O
InChIInChI=1S/C20H19N5O2/c1-20(2)18(26)17(15-10-13(11-21)8-9-16(15)27-20)25(19(23)24-12-22)14-6-4-3-5-7-14/h3-10,17-18,26H,1-2H3,(H2,23,24)/t17-,18+/m1/s1
InChIKeyZYWQRDFMTRWTLT-MSOLQXFVSA-N
XLogP2.43
TPSA118.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', '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-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-phenylguanidine?
The IUPAC name of 2-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-phenylguanidine (CID 57236283) is 2-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-phenylguanidine.
What is the SMILES notation for 2-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-phenylguanidine?
The canonical SMILES for 2-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-phenylguanidine is CC1(C)Oc2ccc(C#N)cc2[C@@H](N(/C(N)=N/C#N)c2ccccc2)[C@@H]1O.
What is the InChIKey of 2-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-phenylguanidine?
The InChIKey is ZYWQRDFMTRWTLT-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H19N5O2/c1-20(2)18(26)17(15-10-13(11-21)8-9-16(15)27-20)25(19(23)24-12-22)14-6-4-3-5-7-14/h3-10,17-18,26H,1-2H3,(H2,23,24)/t17-,18+/m1/s1.
What are the key properties of 2-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-phenylguanidine?
2-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-phenylguanidine has a molecular weight of 361.41 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-phenylguanidine is sourced from PubChem (CID 57236283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).