N'-cyano-N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-propylethanimidamide

C18H22N4O2 — CID 23169195

IUPACN'-cyano-N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-propylethanimidamide
SMILESCCCN(/C(C)=N/C#N)C1c2cc(C#N)ccc2OC(C)(C)C1O
InChIInChI=1S/C18H22N4O2/c1-5-8-22(12(2)21-11-20)16-14-9-13(10-19)6-7-15(14)24-18(3,4)17(16)23/h6-7,9,16-17,23H,5,8H2,1-4H3/b21-12+
InChIKeyKZSOLGBCEJLSAX-CIAFOILYSA-N
MW326.40 g/mol
LogP2.74
Rot. Bonds3

About N'-cyano-N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-propylethanimidamide

N'-cyano-N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-propylethanimidamide (PubChem CID 23169195) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is N'-cyano-N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-propylethanimidamide.

Molecular Properties

Compound NameN'-cyano-N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-propylethanimidamide
PubChem CID23169195
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC NameN'-cyano-N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-propylethanimidamide
SMILESCCCN(/C(C)=N/C#N)C1c2cc(C#N)ccc2OC(C)(C)C1O
InChIInChI=1S/C18H22N4O2/c1-5-8-22(12(2)21-11-20)16-14-9-13(10-19)6-7-15(14)24-18(3,4)17(16)23/h6-7,9,16-17,23H,5,8H2,1-4H3/b21-12+
InChIKeyKZSOLGBCEJLSAX-CIAFOILYSA-N
XLogP2.74
TPSA92.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.74
H-Bond Donors ≤ 51
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 N'-cyano-N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-propylethanimidamide?
The IUPAC name of N'-cyano-N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-propylethanimidamide (CID 23169195) is N'-cyano-N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-propylethanimidamide.
What is the SMILES notation for N'-cyano-N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-propylethanimidamide?
The canonical SMILES for N'-cyano-N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-propylethanimidamide is CCCN(/C(C)=N/C#N)C1c2cc(C#N)ccc2OC(C)(C)C1O.
What is the InChIKey of N'-cyano-N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-propylethanimidamide?
The InChIKey is KZSOLGBCEJLSAX-CIAFOILYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-5-8-22(12(2)21-11-20)16-14-9-13(10-19)6-7-15(14)24-18(3,4)17(16)23/h6-7,9,16-17,23H,5,8H2,1-4H3/b21-12+.
What are the key properties of N'-cyano-N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-propylethanimidamide?
N'-cyano-N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-propylethanimidamide has a molecular weight of 326.40 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyano-N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-propylethanimidamide is sourced from PubChem (CID 23169195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).