N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C17H17NO3 — CID 7534852

IUPACN-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C17H17NO3/c1-12(13-5-3-2-4-6-13)18-17(19)14-7-8-15-16(11-14)21-10-9-20-15/h2-8,11-12H,9-10H2,1H3,(H,18,19)/t12-/m0/s1
InChIKeyDGLIEEWVBQVCDU-LBPRGKRZSA-N
MW283.33 g/mol
LogP2.95
Rot. Bonds3

About N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 7534852) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID7534852
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC NameN-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C17H17NO3/c1-12(13-5-3-2-4-6-13)18-17(19)14-7-8-15-16(11-14)21-10-9-20-15/h2-8,11-12H,9-10H2,1H3,(H,18,19)/t12-/m0/s1
InChIKeyDGLIEEWVBQVCDU-LBPRGKRZSA-N
XLogP2.95
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 27211907
N-[(R)-(2-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 100617006
(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoic acid
CID 7175693
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-9-oxofluorene-2-carboxamide
CID 16613066
3,4-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 55360682
4-bromo-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 6552812
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzamide
CID 27839938
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 51606566
3-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 94070209
N-[(1R)-1-phenylethyl]naphthalene-2-carboxamide
CID 814202
(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate
CID 7175692
N-[(2S)-3,3-dimethylbutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 27233135

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 7534852) is N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is C[C@H](NC(=O)c1ccc2c(c1)OCCO2)c1ccccc1.
What is the InChIKey of N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is DGLIEEWVBQVCDU-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17NO3/c1-12(13-5-3-2-4-6-13)18-17(19)14-7-8-15-16(11-14)21-10-9-20-15/h2-8,11-12H,9-10H2,1H3,(H,18,19)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 283.33 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 7534852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).