2-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

C17H24N2O3 — CID 51167641

IUPAC2-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESCC(C(=O)Nc1ccc2c(c1)OCCO2)N1CCCCCC1
InChIInChI=1S/C17H24N2O3/c1-13(19-8-4-2-3-5-9-19)17(20)18-14-6-7-15-16(12-14)22-11-10-21-15/h6-7,12-13H,2-5,8-11H2,1H3,(H,18,20)
InChIKeyNEHYHWYDFSYCAS-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.66
Rot. Bonds3

About 2-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

2-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (PubChem CID 51167641) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
PubChem CID51167641
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name2-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESCC(C(=O)Nc1ccc2c(c1)OCCO2)N1CCCCCC1
InChIInChI=1S/C17H24N2O3/c1-13(19-8-4-2-3-5-9-19)17(20)18-14-6-7-15-16(12-14)22-11-10-21-15/h6-7,12-13H,2-5,8-11H2,1H3,(H,18,20)
InChIKeyNEHYHWYDFSYCAS-UHFFFAOYSA-N
XLogP2.66
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide
CID 9304674
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 8774520
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)piperidin-1-yl]propanamide
CID 46801564
1-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
CID 119907684
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]propanamide
CID 60607932
(3S)-1-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide
CID 9304678
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9266134
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 3119946
N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-pyrrolidin-1-ylpropanamide
CID 110226362
(2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3-benzodioxol-5-yl)propanamide
CID 11939355
(2S)-2-(azepan-1-yl)-N-(3-fluorophenyl)propanamide
CID 9249876
2-(azepan-1-yl)-N-(3-fluorophenyl)propanamide
CID 46630888

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The IUPAC name of 2-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (CID 51167641) is 2-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The canonical SMILES for 2-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is CC(C(=O)Nc1ccc2c(c1)OCCO2)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The InChIKey is NEHYHWYDFSYCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-13(19-8-4-2-3-5-9-19)17(20)18-14-6-7-15-16(12-14)22-11-10-21-15/h6-7,12-13H,2-5,8-11H2,1H3,(H,18,20).
What are the key properties of 2-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
2-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide has a molecular weight of 304.39 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is sourced from PubChem (CID 51167641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).