(3S)-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C20H21NO4 — CID 99588781

IUPAC(3S)-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC1(C)C[C@@H](NC(=O)[C@@H]2COc3ccccc3O2)c2ccccc2O1
InChIInChI=1S/C20H21NO4/c1-20(2)11-14(13-7-3-4-8-15(13)25-20)21-19(22)18-12-23-16-9-5-6-10-17(16)24-18/h3-10,14,18H,11-12H2,1-2H3,(H,21,22)/t14-,18+/m1/s1
InChIKeyXRNSHRJXGSEYDX-KDOFPFPSSA-N
MW339.39 g/mol
LogP3.24
Rot. Bonds2

About (3S)-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 99588781) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is (3S)-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID99588781
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name(3S)-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC1(C)C[C@@H](NC(=O)[C@@H]2COc3ccccc3O2)c2ccccc2O1
InChIInChI=1S/C20H21NO4/c1-20(2)11-14(13-7-3-4-8-15(13)25-20)21-19(22)18-12-23-16-9-5-6-10-17(16)24-18/h3-10,14,18H,11-12H2,1-2H3,(H,21,22)/t14-,18+/m1/s1
InChIKeyXRNSHRJXGSEYDX-KDOFPFPSSA-N
XLogP3.24
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

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Related Compounds

(2S)-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 94023409
N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)piperidine-4-carboxamide
CID 119331752
N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2,2-dimethylpropanamide
CID 56922214
(2R)-2-amino-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)propanamide
CID 119331766
(2R)-4-methylsulfonyl-N-[(4R)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94013804
(3R)-N-cycloheptyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2176720
(3R)-N-cyclooctyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2397752
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
(2R)-4-methylsulfonyl-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94013854
N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-iodobenzamide
CID 133203842
(3R)-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-methylpiperidine-3-carboxamide
CID 124595063
(3S)-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-methylpiperidine-3-carboxamide
CID 99713730

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 99588781) is (3S)-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC1(C)C[C@@H](NC(=O)[C@@H]2COc3ccccc3O2)c2ccccc2O1.
What is the InChIKey of (3S)-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is XRNSHRJXGSEYDX-KDOFPFPSSA-N. The full InChI is InChI=1S/C20H21NO4/c1-20(2)11-14(13-7-3-4-8-15(13)25-20)21-19(22)18-12-23-16-9-5-6-10-17(16)24-18/h3-10,14,18H,11-12H2,1-2H3,(H,21,22)/t14-,18+/m1/s1.
What are the key properties of (3S)-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 339.39 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 99588781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).