(3S)-N-(4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H19NO4 — CID 731093

IUPAC(3S)-N-(4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)Oc1ccc(NC(=O)[C@@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C18H19NO4/c1-12(2)22-14-9-7-13(8-10-14)19-18(20)17-11-21-15-5-3-4-6-16(15)23-17/h3-10,12,17H,11H2,1-2H3,(H,19,20)/t17-/m0/s1
InChIKeyZFSUQCOPGFWFFB-KRWDZBQOSA-N
MW313.35 g/mol
LogP3.25
Rot. Bonds4

About (3S)-N-(4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-(4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 731093) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is (3S)-N-(4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID731093
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name(3S)-N-(4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)Oc1ccc(NC(=O)[C@@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C18H19NO4/c1-12(2)22-14-9-7-13(8-10-14)19-18(20)17-11-21-15-5-3-4-6-16(15)23-17/h3-10,12,17H,11H2,1-2H3,(H,19,20)/t17-/m0/s1
InChIKeyZFSUQCOPGFWFFB-KRWDZBQOSA-N
XLogP3.25
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3147781
N-(4-tert-butylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 19168010
(3R)-N-[4-(propan-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8752942
N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2788362
(3S)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2210025
(3R)-N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 846491
dimethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)benzene-1,3-dicarboxylate
CID 2998842
(3S)-N-[4-(diethylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1090883
N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42992096
N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 55369258
(3R)-N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 724295
N-(1-propan-2-ylpyrazol-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134709761

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-(4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 731093) is (3S)-N-(4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-(4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(C)Oc1ccc(NC(=O)[C@@H]2COc3ccccc3O2)cc1.
What is the InChIKey of (3S)-N-(4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is ZFSUQCOPGFWFFB-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19NO4/c1-12(2)22-14-9-7-13(8-10-14)19-18(20)17-11-21-15-5-3-4-6-16(15)23-17/h3-10,12,17H,11H2,1-2H3,(H,19,20)/t17-/m0/s1.
What are the key properties of (3S)-N-(4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-(4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 313.35 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 731093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).