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

C20H22INO3 — CID 69118566

IUPAC(2R)-6-[(2S)-2-iodopropyl]-N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
SMILESC[C@H](I)Cc1ccc2c(c1)OC[C@H](C(=O)N[C@@H](C)c1ccccc1)O2
InChIInChI=1S/C20H22INO3/c1-13(21)10-15-8-9-17-18(11-15)24-12-19(25-17)20(23)22-14(2)16-6-4-3-5-7-16/h3-9,11,13-14,19H,10,12H2,1-2H3,(H,22,23)/t13-,14-,19+/m0/s1
InChIKeyDRNVHQBGHGILPU-CKFHNAJUSA-N
MW451.30 g/mol
LogP4.07
Rot. Bonds5

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

(2R)-6-[(2S)-2-iodopropyl]-N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide (PubChem CID 69118566) has the molecular formula C20H22INO3 and a molecular weight of 451.30 g/mol. Its IUPAC name is (2R)-6-[(2S)-2-iodopropyl]-N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide.

Molecular Properties

Compound Name(2R)-6-[(2S)-2-iodopropyl]-N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
PubChem CID69118566
Molecular FormulaC20H22INO3
Molecular Weight451.30 g/mol
Exact Mass451.06
IUPAC Name(2R)-6-[(2S)-2-iodopropyl]-N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
SMILESC[C@H](I)Cc1ccc2c(c1)OC[C@H](C(=O)N[C@@H](C)c1ccccc1)O2
InChIInChI=1S/C20H22INO3/c1-13(21)10-15-8-9-17-18(11-15)24-12-19(25-17)20(23)22-14(2)16-6-4-3-5-7-16/h3-9,11,13-14,19H,10,12H2,1-2H3,(H,22,23)/t13-,14-,19+/m0/s1
InChIKeyDRNVHQBGHGILPU-CKFHNAJUSA-N
XLogP4.07
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.30
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94016009
N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108797596
(3R)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51542608
(3S)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41173464
(3R)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 92677021
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 51606566
(3S)-N-[(2S)-4-hydroxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97019657
(3S)-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 956466
(3R)-N-[(1R)-1-(2-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8759847
(3R)-N-[(1S)-1-(2-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8759845
(3S)-N-[(S)-(4-methylphenyl)-phenylmethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8798310
(3S)-N-[(1S)-1-(2-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9120157

Frequently Asked Questions

What is the IUPAC name of (2R)-6-[(2S)-2-iodopropyl]-N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide?
The IUPAC name of (2R)-6-[(2S)-2-iodopropyl]-N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide (CID 69118566) is (2R)-6-[(2S)-2-iodopropyl]-N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide.
What is the SMILES notation for (2R)-6-[(2S)-2-iodopropyl]-N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide?
The canonical SMILES for (2R)-6-[(2S)-2-iodopropyl]-N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide is C[C@H](I)Cc1ccc2c(c1)OC[C@H](C(=O)N[C@@H](C)c1ccccc1)O2.
What is the InChIKey of (2R)-6-[(2S)-2-iodopropyl]-N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide?
The InChIKey is DRNVHQBGHGILPU-CKFHNAJUSA-N. The full InChI is InChI=1S/C20H22INO3/c1-13(21)10-15-8-9-17-18(11-15)24-12-19(25-17)20(23)22-14(2)16-6-4-3-5-7-16/h3-9,11,13-14,19H,10,12H2,1-2H3,(H,22,23)/t13-,14-,19+/m0/s1.
What are the key properties of (2R)-6-[(2S)-2-iodopropyl]-N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide?
(2R)-6-[(2S)-2-iodopropyl]-N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide has a molecular weight of 451.30 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-[(2S)-2-iodopropyl]-N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide is sourced from PubChem (CID 69118566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).