N'-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanediamide

C13H16N2O4 — CID 173077983

IUPACN'-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanediamide
SMILESCC(C(N)=O)C(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H16N2O4/c1-8(12(14)16)13(17)15-5-4-9-2-3-10-11(6-9)19-7-18-10/h2-3,6,8H,4-5,7H2,1H3,(H2,14,16)(H,15,17)
InChIKeyIOEZILXVJPTJGV-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.20
Rot. Bonds5

About N'-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanediamide

N'-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanediamide (PubChem CID 173077983) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is N'-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanediamide.

Molecular Properties

Compound NameN'-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanediamide
PubChem CID173077983
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC NameN'-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanediamide
SMILESCC(C(N)=O)C(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H16N2O4/c1-8(12(14)16)13(17)15-5-4-9-2-3-10-11(6-9)19-7-18-10/h2-3,6,8H,4-5,7H2,1H3,(H2,14,16)(H,15,17)
InChIKeyIOEZILXVJPTJGV-UHFFFAOYSA-N
XLogP0.20
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 68690999
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(carbamoylamino)propanamide
CID 18159601
3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanamide
CID 115153791
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(carbamoylamino)-3-methylbutanamide
CID 46520896
3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]butanamide
CID 115154322
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-methyl-3-oxopropanoic acid
CID 114897255
(2R)-2-amino-N-[3-(1,3-benzodioxol-5-yl)propyl]propanamide
CID 14620802
N-[1-[2-(1,3-benzodioxol-5-yl)ethylamino]-1-oxopropan-2-yl]benzamide
CID 18159582
methyl 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoacetate
CID 14564794
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide
CID 115167361
2-(carbamoylamino)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylbutanamide
CID 42908832
methyl 3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111380470

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanediamide?
The IUPAC name of N'-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanediamide (CID 173077983) is N'-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanediamide.
What is the SMILES notation for N'-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanediamide?
The canonical SMILES for N'-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanediamide is CC(C(N)=O)C(=O)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of N'-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanediamide?
The InChIKey is IOEZILXVJPTJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-8(12(14)16)13(17)15-5-4-9-2-3-10-11(6-9)19-7-18-10/h2-3,6,8H,4-5,7H2,1H3,(H2,14,16)(H,15,17).
What are the key properties of N'-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanediamide?
N'-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanediamide has a molecular weight of 264.28 g/mol, XLogP of 0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanediamide is sourced from PubChem (CID 173077983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).