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

C16H18N4O2 — CID 15680285

IUPACN-cyano-N'-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanimidamide
SMILESCC/C(=N\[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O)NC#N
InChIInChI=1S/C16H18N4O2/c1-4-13(19-9-18)20-14-11-7-10(8-17)5-6-12(11)22-16(2,3)15(14)21/h5-7,14-15,21H,4H2,1-3H3,(H,19,20)/t14-,15+/m0/s1
InChIKeyPGSRMVPZDJBVTJ-LSDHHAIUSA-N
MW298.35 g/mol
LogP2.01
Rot. Bonds2

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

N-cyano-N'-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanimidamide (PubChem CID 15680285) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is N-cyano-N'-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanimidamide.

Molecular Properties

Compound NameN-cyano-N'-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanimidamide
PubChem CID15680285
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC NameN-cyano-N'-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanimidamide
SMILESCC/C(=N\[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O)NC#N
InChIInChI=1S/C16H18N4O2/c1-4-13(19-9-18)20-14-11-7-10(8-17)5-6-12(11)22-16(2,3)15(14)21/h5-7,14-15,21H,4H2,1-3H3,(H,19,20)/t14-,15+/m0/s1
InChIKeyPGSRMVPZDJBVTJ-LSDHHAIUSA-N
XLogP2.01
TPSA101.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.01
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'}

Analyze N-cyano-N'-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-cyano-N'-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanimidamide?
The IUPAC name of N-cyano-N'-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanimidamide (CID 15680285) is N-cyano-N'-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanimidamide.
What is the SMILES notation for N-cyano-N'-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanimidamide?
The canonical SMILES for N-cyano-N'-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanimidamide is CC/C(=N\[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O)NC#N.
What is the InChIKey of N-cyano-N'-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanimidamide?
The InChIKey is PGSRMVPZDJBVTJ-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-4-13(19-9-18)20-14-11-7-10(8-17)5-6-12(11)22-16(2,3)15(14)21/h5-7,14-15,21H,4H2,1-3H3,(H,19,20)/t14-,15+/m0/s1.
What are the key properties of N-cyano-N'-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanimidamide?
N-cyano-N'-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanimidamide has a molecular weight of 298.35 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-N'-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanimidamide is sourced from PubChem (CID 15680285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).