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

C17H23NO3 — CID 2397752

IUPAC(3R)-N-cyclooctyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NC1CCCCCCC1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C17H23NO3/c19-17(18-13-8-4-2-1-3-5-9-13)16-12-20-14-10-6-7-11-15(14)21-16/h6-7,10-11,13,16H,1-5,8-9,12H2,(H,18,19)/t16-/m1/s1
InChIKeyMDUOTFXJHNMXRB-MRXNPFEDSA-N
MW289.37 g/mol
LogP3.06
Rot. Bonds2

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

(3R)-N-cyclooctyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 2397752) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is (3R)-N-cyclooctyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-cyclooctyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID2397752
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name(3R)-N-cyclooctyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NC1CCCCCCC1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C17H23NO3/c19-17(18-13-8-4-2-1-3-5-9-13)16-12-20-14-10-6-7-11-15(14)21-16/h6-7,10-11,13,16H,1-5,8-9,12H2,(H,18,19)/t16-/m1/s1
InChIKeyMDUOTFXJHNMXRB-MRXNPFEDSA-N
XLogP3.06
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-cycloheptyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2176720
(3S)-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94191023
[2-(cyclohexylamino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2431152
(3R)-N-cyclopentyl-3-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]carbamoyl]piperidine-1-carboxamide
CID 95784756
(3S)-N-cyclopentyl-3-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]carbamoyl]piperidine-1-carboxamide
CID 95784757
3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)cyclopentane-1-carboxylic acid
CID 66033099
cis-(1S,3R)-3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)cyclopentane-1-carboxylic acid
CID 120676420
(2R)-N-cycloheptyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9082273
N-(2-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 106995349
N-[2-(hydroxymethyl)cyclopentyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 103774164
N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 154737523
(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 159952677

Frequently Asked Questions

What is the IUPAC name of (3R)-N-cyclooctyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-cyclooctyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 2397752) is (3R)-N-cyclooctyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-cyclooctyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-cyclooctyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NC1CCCCCCC1)[C@H]1COc2ccccc2O1.
What is the InChIKey of (3R)-N-cyclooctyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is MDUOTFXJHNMXRB-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H23NO3/c19-17(18-13-8-4-2-1-3-5-9-13)16-12-20-14-10-6-7-11-15(14)21-16/h6-7,10-11,13,16H,1-5,8-9,12H2,(H,18,19)/t16-/m1/s1.
What are the key properties of (3R)-N-cyclooctyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-cyclooctyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 289.37 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-cyclooctyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 2397752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).