N-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzenecarboximidamide

C20H18N4O2 — CID 15680289

IUPACN-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzenecarboximidamide
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](/N=C(\NC#N)c2ccccc2)[C@@H]1O
InChIInChI=1S/C20H18N4O2/c1-20(2)18(25)17(15-10-13(11-21)8-9-16(15)26-20)24-19(23-12-22)14-6-4-3-5-7-14/h3-10,17-18,25H,1-2H3,(H,23,24)/t17-,18+/m1/s1
InChIKeyGJEAAAYMVBQNMR-MSOLQXFVSA-N
MW346.39 g/mol
LogP2.65
Rot. Bonds2

About N-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzenecarboximidamide

N-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzenecarboximidamide (PubChem CID 15680289) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is N-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzenecarboximidamide.

Molecular Properties

Compound NameN-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzenecarboximidamide
PubChem CID15680289
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC NameN-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzenecarboximidamide
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](/N=C(\NC#N)c2ccccc2)[C@@H]1O
InChIInChI=1S/C20H18N4O2/c1-20(2)18(25)17(15-10-13(11-21)8-9-16(15)26-20)24-19(23-12-22)14-6-4-3-5-7-14/h3-10,17-18,25H,1-2H3,(H,23,24)/t17-,18+/m1/s1
InChIKeyGJEAAAYMVBQNMR-MSOLQXFVSA-N
XLogP2.65
TPSA101.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.65
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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Related Compounds

1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine
CID 15680865
methyl N-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamimidothioate
CID 18643517
N-cyano-N'-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanimidamide
CID 15680285
N-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidine-1-carboximidamide
CID 15680873
1-cyano-2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-phenylmethoxyphenyl)guanidine
CID 23184311
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylbenzamide
CID 44522849
ethyl N-[N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-C-(4-nitrophenyl)carbonimidoyl]carbamate
CID 67869531
1-(4-chloro-3-fluorophenyl)-3-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine
CID 10047383
phenyl N-cyano-N'-[(2S,3S,4R)-6-cyano-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]carbamimidate
CID 20708466
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylurea
CID 15634868
(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-N-phenyl-3,4-dihydrochromene-4-carbothioamide
CID 15054565
1-cyano-2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-1-(3-methylphenyl)guanidine
CID 23184315

Frequently Asked Questions

What is the IUPAC name of N-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzenecarboximidamide?
The IUPAC name of N-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzenecarboximidamide (CID 15680289) is N-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzenecarboximidamide.
What is the SMILES notation for N-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzenecarboximidamide?
The canonical SMILES for N-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzenecarboximidamide is CC1(C)Oc2ccc(C#N)cc2[C@@H](/N=C(\NC#N)c2ccccc2)[C@@H]1O.
What is the InChIKey of N-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzenecarboximidamide?
The InChIKey is GJEAAAYMVBQNMR-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-20(2)18(25)17(15-10-13(11-21)8-9-16(15)26-20)24-19(23-12-22)14-6-4-3-5-7-14/h3-10,17-18,25H,1-2H3,(H,23,24)/t17-,18+/m1/s1.
What are the key properties of N-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzenecarboximidamide?
N-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzenecarboximidamide has a molecular weight of 346.39 g/mol, XLogP of 2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzenecarboximidamide is sourced from PubChem (CID 15680289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).