N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanediamide

C13H16N2O4 — CID 82122330

IUPACN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanediamide
SMILESCC(CC(=O)Nc1ccc2c(c1)OCCO2)C(N)=O
InChIInChI=1S/C13H16N2O4/c1-8(13(14)17)6-12(16)15-9-2-3-10-11(7-9)19-5-4-18-10/h2-3,7-8H,4-6H2,1H3,(H2,14,17)(H,15,16)
InChIKeyQVWOHTFETXZXSD-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.91
Rot. Bonds4

About N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanediamide

N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanediamide (PubChem CID 82122330) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanediamide.

Molecular Properties

Compound NameN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanediamide
PubChem CID82122330
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC NameN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanediamide
SMILESCC(CC(=O)Nc1ccc2c(c1)OCCO2)C(N)=O
InChIInChI=1S/C13H16N2O4/c1-8(13(14)17)6-12(16)15-9-2-3-10-11(7-9)19-5-4-18-10/h2-3,7-8H,4-6H2,1H3,(H2,14,17)(H,15,16)
InChIKeyQVWOHTFETXZXSD-UHFFFAOYSA-N
XLogP0.91
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylbutanamide
CID 2948413
4-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pentanamide;hydrochloride
CID 120558603
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxobutanamide
CID 2885675
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylpentan-2-ylamino)acetamide
CID 61463651
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-propan-2-yloxyphenyl)propanediamide
CID 108955901
3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]amino]-2-hydroxypropanamide
CID 106174868
N,N'-bis(2,3-dihydro-1,4-benzodioxin-6-yl)hexanediamide
CID 2930949
4-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-sulfanylidenebutanamide
CID 82122796
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-hydroxypropylamino)acetamide
CID 43389718
methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoate
CID 22592459
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-imidazol-1-ylbutanamide
CID 46340042
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(ethoxyamino)acetamide
CID 60702748

Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanediamide?
The IUPAC name of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanediamide (CID 82122330) is N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanediamide.
What is the SMILES notation for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanediamide?
The canonical SMILES for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanediamide is CC(CC(=O)Nc1ccc2c(c1)OCCO2)C(N)=O.
What is the InChIKey of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanediamide?
The InChIKey is QVWOHTFETXZXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-8(13(14)17)6-12(16)15-9-2-3-10-11(7-9)19-5-4-18-10/h2-3,7-8H,4-6H2,1H3,(H2,14,17)(H,15,16).
What are the key properties of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanediamide?
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanediamide has a molecular weight of 264.28 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanediamide is sourced from PubChem (CID 82122330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).