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

C20H20N2O3 — CID 10449666

IUPACN-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-phenylacetamide
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)Cc2ccccc2)[C@@H]1O
InChIInChI=1S/C20H20N2O3/c1-20(2)19(24)18(15-10-14(12-21)8-9-16(15)25-20)22-17(23)11-13-6-4-3-5-7-13/h3-10,18-19,24H,11H2,1-2H3,(H,22,23)/t18-,19+/m1/s1
InChIKeyPUIJYFMVVBJSLW-MOPGFXCFSA-N
MW336.39 g/mol
LogP2.49
Rot. Bonds3

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

N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-phenylacetamide (PubChem CID 10449666) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-phenylacetamide
PubChem CID10449666
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC NameN-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-phenylacetamide
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)Cc2ccccc2)[C@@H]1O
InChIInChI=1S/C20H20N2O3/c1-20(2)19(24)18(15-10-14(12-21)8-9-16(15)25-20)22-17(23)11-13-6-4-3-5-7-13/h3-10,18-19,24H,11H2,1-2H3,(H,22,23)/t18-,19+/m1/s1
InChIKeyPUIJYFMVVBJSLW-MOPGFXCFSA-N
XLogP2.49
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-phenylacetamide?
The IUPAC name of N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-phenylacetamide (CID 10449666) is N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-phenylacetamide.
What is the SMILES notation for N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-phenylacetamide?
The canonical SMILES for N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-phenylacetamide is CC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)Cc2ccccc2)[C@@H]1O.
What is the InChIKey of N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-phenylacetamide?
The InChIKey is PUIJYFMVVBJSLW-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-20(2)19(24)18(15-10-14(12-21)8-9-16(15)25-20)22-17(23)11-13-6-4-3-5-7-13/h3-10,18-19,24H,11H2,1-2H3,(H,22,23)/t18-,19+/m1/s1.
What are the key properties of N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-phenylacetamide?
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-phenylacetamide has a molecular weight of 336.39 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-phenylacetamide is sourced from PubChem (CID 10449666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).