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

C16H21NO3 — CID 2176720

IUPAC(3R)-N-cycloheptyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NC1CCCCCC1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C16H21NO3/c18-16(17-12-7-3-1-2-4-8-12)15-11-19-13-9-5-6-10-14(13)20-15/h5-6,9-10,12,15H,1-4,7-8,11H2,(H,17,18)/t15-/m1/s1
InChIKeyABDJJTVTPKPHOA-OAHLLOKOSA-N
MW275.35 g/mol
LogP2.67
Rot. Bonds2

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

(3R)-N-cycloheptyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 2176720) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (3R)-N-cycloheptyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-cycloheptyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID2176720
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(3R)-N-cycloheptyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NC1CCCCCC1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C16H21NO3/c18-16(17-12-7-3-1-2-4-8-12)15-11-19-13-9-5-6-10-14(13)20-15/h5-6,9-10,12,15H,1-4,7-8,11H2,(H,17,18)/t15-/m1/s1
InChIKeyABDJJTVTPKPHOA-OAHLLOKOSA-N
XLogP2.67
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-cyclooctyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2397752
(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-cycloheptyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-cycloheptyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 2176720) is (3R)-N-cycloheptyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-cycloheptyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-cycloheptyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NC1CCCCCC1)[C@H]1COc2ccccc2O1.
What is the InChIKey of (3R)-N-cycloheptyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is ABDJJTVTPKPHOA-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H21NO3/c18-16(17-12-7-3-1-2-4-8-12)15-11-19-13-9-5-6-10-14(13)20-15/h5-6,9-10,12,15H,1-4,7-8,11H2,(H,17,18)/t15-/m1/s1.
What are the key properties of (3R)-N-cycloheptyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-cycloheptyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 275.35 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-cycloheptyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 2176720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).