N-(4-ethoxyphenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide

C20H21NO4 — CID 100604958

IUPACN-(4-ethoxyphenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
SMILESCCOc1ccc(NC(=O)c2ccc3c(c2)OCC2(CC2)CO3)cc1
InChIInChI=1S/C20H21NO4/c1-2-23-16-6-4-15(5-7-16)21-19(22)14-3-8-17-18(11-14)25-13-20(9-10-20)12-24-17/h3-8,11H,2,9-10,12-13H2,1H3,(H,21,22)
InChIKeyCYKZDALXGGAUCC-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.89
Rot. Bonds4

About N-(4-ethoxyphenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide

N-(4-ethoxyphenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide (PubChem CID 100604958) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
PubChem CID100604958
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC NameN-(4-ethoxyphenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
SMILESCCOc1ccc(NC(=O)c2ccc3c(c2)OCC2(CC2)CO3)cc1
InChIInChI=1S/C20H21NO4/c1-2-23-16-6-4-15(5-7-16)21-19(22)14-3-8-17-18(11-14)25-13-20(9-10-20)12-24-17/h3-8,11H,2,9-10,12-13H2,1H3,(H,21,22)
InChIKeyCYKZDALXGGAUCC-UHFFFAOYSA-N
XLogP3.89
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
CID 100604710
N-(3,4-dichlorophenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
CID 100604856
N-(4-ethoxyphenyl)naphthalene-2-carboxamide
CID 2600548
N-(4-prop-2-enoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 100617165
N-(4-ethoxyphenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793188
N-butylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
CID 100604159
N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide
CID 3886890
N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 26852105
N-(2,3-dihydro-1-benzofuran-5-yl)-4-ethoxybenzamide
CID 38558658
ethyl 2-oxo-2-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylacetate
CID 117442174
4-[(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbonyl)amino]benzoic acid
CID 18989988
N-(4-phenylmethoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 777218

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide?
The IUPAC name of N-(4-ethoxyphenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide (CID 100604958) is N-(4-ethoxyphenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide.
What is the SMILES notation for N-(4-ethoxyphenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide?
The canonical SMILES for N-(4-ethoxyphenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide is CCOc1ccc(NC(=O)c2ccc3c(c2)OCC2(CC2)CO3)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide?
The InChIKey is CYKZDALXGGAUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-2-23-16-6-4-15(5-7-16)21-19(22)14-3-8-17-18(11-14)25-13-20(9-10-20)12-24-17/h3-8,11H,2,9-10,12-13H2,1H3,(H,21,22).
What are the key properties of N-(4-ethoxyphenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide?
N-(4-ethoxyphenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide has a molecular weight of 339.39 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide is sourced from PubChem (CID 100604958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).