(3R)-N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C17H17NO5 — CID 846491

IUPAC(3R)-N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1ccc(NC(=O)[C@H]2COc3ccccc3O2)cc1OC
InChIInChI=1S/C17H17NO5/c1-20-12-8-7-11(9-15(12)21-2)18-17(19)16-10-22-13-5-3-4-6-14(13)23-16/h3-9,16H,10H2,1-2H3,(H,18,19)/t16-/m1/s1
InChIKeyDOTNYMJVWHCCPP-MRXNPFEDSA-N
MW315.33 g/mol
LogP2.48
Rot. Bonds4

About (3R)-N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 846491) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is (3R)-N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID846491
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Name(3R)-N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1ccc(NC(=O)[C@H]2COc3ccccc3O2)cc1OC
InChIInChI=1S/C17H17NO5/c1-20-12-8-7-11(9-15(12)21-2)18-17(19)16-10-22-13-5-3-4-6-14(13)23-16/h3-9,16H,10H2,1-2H3,(H,18,19)/t16-/m1/s1
InChIKeyDOTNYMJVWHCCPP-MRXNPFEDSA-N
XLogP2.48
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2788362
N-(3,4-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 17438968
(3R)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 92677021
dimethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)benzene-1,3-dicarboxylate
CID 2998842
N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 55369258
(2R)-N-(3,4-dimethoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490889
N-(4-tert-butylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 19168010
N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4075154
(3S)-N-(3,4-dimethoxyphenyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94798691
N-(4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3147781
N-(4-bromo-3-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2957823
(3S)-N-(4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 731093

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 846491) is (3R)-N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1ccc(NC(=O)[C@H]2COc3ccccc3O2)cc1OC.
What is the InChIKey of (3R)-N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is DOTNYMJVWHCCPP-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H17NO5/c1-20-12-8-7-11(9-15(12)21-2)18-17(19)16-10-22-13-5-3-4-6-14(13)23-16/h3-9,16H,10H2,1-2H3,(H,18,19)/t16-/m1/s1.
What are the key properties of (3R)-N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 315.33 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 846491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).