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

C20H20N2O3 — CID 44522849

IUPACN-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylbenzamide
SMILESCN(C(=O)c1ccccc1)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O
InChIInChI=1S/C20H20N2O3/c1-20(2)18(23)17(15-11-13(12-21)9-10-16(15)25-20)22(3)19(24)14-7-5-4-6-8-14/h4-11,17-18,23H,1-3H3/t17-,18+/m1/s1
InChIKeySIRWNRAVIQNSQS-MSOLQXFVSA-N
MW336.39 g/mol
LogP2.90
Rot. Bonds2

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

N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylbenzamide (PubChem CID 44522849) 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]-N-methylbenzamide.

Molecular Properties

Compound NameN-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylbenzamide
PubChem CID44522849
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]-N-methylbenzamide
SMILESCN(C(=O)c1ccccc1)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O
InChIInChI=1S/C20H20N2O3/c1-20(2)18(23)17(15-11-13(12-21)9-10-16(15)25-20)22(3)19(24)14-7-5-4-6-8-14/h4-11,17-18,23H,1-3H3/t17-,18+/m1/s1
InChIKeySIRWNRAVIQNSQS-MSOLQXFVSA-N
XLogP2.90
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.90
H-Bond Donors ≤ 51
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]-N-methylbenzamide?
The IUPAC name of N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylbenzamide (CID 44522849) is N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylbenzamide.
What is the SMILES notation for N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylbenzamide?
The canonical SMILES for N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylbenzamide is CN(C(=O)c1ccccc1)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O.
What is the InChIKey of N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylbenzamide?
The InChIKey is SIRWNRAVIQNSQS-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-20(2)18(23)17(15-11-13(12-21)9-10-16(15)25-20)22(3)19(24)14-7-5-4-6-8-14/h4-11,17-18,23H,1-3H3/t17-,18+/m1/s1.
What are the key properties of N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylbenzamide?
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylbenzamide has a molecular weight of 336.39 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 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]-N-methylbenzamide is sourced from PubChem (CID 44522849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).