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

C21H22N2O4 — CID 6918184

IUPACN-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-phenylmethoxyacetamide
SMILESCC(=O)N(OCc1ccccc1)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O
InChIInChI=1S/C21H22N2O4/c1-14(24)23(26-13-15-7-5-4-6-8-15)19-17-11-16(12-22)9-10-18(17)27-21(2,3)20(19)25/h4-11,19-20,25H,13H2,1-3H3/t19-,20+/m1/s1
InChIKeyRHFUXPCCELGMFC-UXHICEINSA-N
MW366.42 g/mol
LogP3.11
Rot. Bonds4

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

N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-phenylmethoxyacetamide (PubChem CID 6918184) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-phenylmethoxyacetamide.

Molecular Properties

Compound NameN-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-phenylmethoxyacetamide
PubChem CID6918184
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC NameN-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-phenylmethoxyacetamide
SMILESCC(=O)N(OCc1ccccc1)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O
InChIInChI=1S/C21H22N2O4/c1-14(24)23(26-13-15-7-5-4-6-8-15)19-17-11-16(12-22)9-10-18(17)27-21(2,3)20(19)25/h4-11,19-20,25H,13H2,1-3H3/t19-,20+/m1/s1
InChIKeyRHFUXPCCELGMFC-UXHICEINSA-N
XLogP3.11
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-phenylmethoxyacetamide?
The IUPAC name of N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-phenylmethoxyacetamide (CID 6918184) is N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-phenylmethoxyacetamide.
What is the SMILES notation for N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-phenylmethoxyacetamide?
The canonical SMILES for N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-phenylmethoxyacetamide is CC(=O)N(OCc1ccccc1)[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-phenylmethoxyacetamide?
The InChIKey is RHFUXPCCELGMFC-UXHICEINSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-14(24)23(26-13-15-7-5-4-6-8-15)19-17-11-16(12-22)9-10-18(17)27-21(2,3)20(19)25/h4-11,19-20,25H,13H2,1-3H3/t19-,20+/m1/s1.
What are the key properties of N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-phenylmethoxyacetamide?
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-phenylmethoxyacetamide has a molecular weight of 366.42 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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-phenylmethoxyacetamide is sourced from PubChem (CID 6918184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).