N-(1,3-benzodioxol-5-ylmethyl)-3-cyanobutanamide

C13H14N2O3 — CID 82118419

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-cyanobutanamide
SMILESCC(C#N)CC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H14N2O3/c1-9(6-14)4-13(16)15-7-10-2-3-11-12(5-10)18-8-17-11/h2-3,5,9H,4,7-8H2,1H3,(H,15,16)
InChIKeyMDESIAMWFQKGSV-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.58
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-3-cyanobutanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-cyanobutanamide (PubChem CID 82118419) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-cyanobutanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-cyanobutanamide
PubChem CID82118419
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-cyanobutanamide
SMILESCC(C#N)CC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H14N2O3/c1-9(6-14)4-13(16)15-7-10-2-3-11-12(5-10)18-8-17-11/h2-3,5,9H,4,7-8H2,1H3,(H,15,16)
InChIKeyMDESIAMWFQKGSV-UHFFFAOYSA-N
XLogP1.58
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3,5,5-trimethylhexanamide
CID 42728024
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanamide
CID 110374427
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-pyrazol-1-ylbutanamide
CID 92708005
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-pyrazol-1-ylbutanamide
CID 92708006
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethylbutanamide
CID 670795
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N'-(4-propan-2-ylphenyl)pentanediamide
CID 7323824
N-(1,3-benzodioxol-5-ylmethyl)-2-[methylsulfonyl(propan-2-yl)amino]acetamide
CID 113147680
N-(1,3-benzodioxol-5-ylmethyl)-3-(dipropylamino)propanamide
CID 109022613
3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)butanamide
CID 115154170
N-(1,3-benzodioxol-5-ylmethyl)-2-(tert-butylamino)acetamide
CID 27149961

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-cyanobutanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-cyanobutanamide (CID 82118419) is N-(1,3-benzodioxol-5-ylmethyl)-3-cyanobutanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-cyanobutanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-cyanobutanamide is CC(C#N)CC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-cyanobutanamide?
The InChIKey is MDESIAMWFQKGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-9(6-14)4-13(16)15-7-10-2-3-11-12(5-10)18-8-17-11/h2-3,5,9H,4,7-8H2,1H3,(H,15,16).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-cyanobutanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-cyanobutanamide has a molecular weight of 246.27 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-cyanobutanamide is sourced from PubChem (CID 82118419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).