N-[1,3-benzodioxol-5-yl(cyano)methyl]-3-methylbutanamide

C14H16N2O3 — CID 82121405

IUPACN-[1,3-benzodioxol-5-yl(cyano)methyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(C#N)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H16N2O3/c1-9(2)5-14(17)16-11(7-15)10-3-4-12-13(6-10)19-8-18-12/h3-4,6,9,11H,5,8H2,1-2H3,(H,16,17)
InChIKeyNQWZXOBPAMVQFY-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.14
Rot. Bonds4

About N-[1,3-benzodioxol-5-yl(cyano)methyl]-3-methylbutanamide

N-[1,3-benzodioxol-5-yl(cyano)methyl]-3-methylbutanamide (PubChem CID 82121405) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is N-[1,3-benzodioxol-5-yl(cyano)methyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[1,3-benzodioxol-5-yl(cyano)methyl]-3-methylbutanamide
PubChem CID82121405
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC NameN-[1,3-benzodioxol-5-yl(cyano)methyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(C#N)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H16N2O3/c1-9(2)5-14(17)16-11(7-15)10-3-4-12-13(6-10)19-8-18-12/h3-4,6,9,11H,5,8H2,1-2H3,(H,16,17)
InChIKeyNQWZXOBPAMVQFY-UHFFFAOYSA-N
XLogP2.14
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]ethyl]acetamide
CID 84816861
2-(1,3-benzodioxol-5-yl)-2-[4-(3-methylbutanoyl)piperazin-1-yl]acetonitrile
CID 110350294
(2S)-2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)acetonitrile
CID 28700976
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318
2-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile
CID 55104852
N-[(S)-1,3-benzodioxol-5-yl-(2-hydroxynaphthalen-1-yl)methyl]-3-methylbutanamide
CID 1084527
2-(1,3-benzodioxol-5-yl)-2-(cyclopentylamino)acetonitrile
CID 62670734
2-[1-(1,3-benzodioxol-5-yl)ethylamino]-N-propan-2-ylacetamide
CID 43567784
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide
CID 3554698
2-(1,3-benzodioxol-5-yl)-2-(pentylamino)acetonitrile
CID 112500802
3-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 64528353
2-(1,3-benzodioxol-5-yl)-2-(cycloheptylamino)acetonitrile
CID 62670899

Frequently Asked Questions

What is the IUPAC name of N-[1,3-benzodioxol-5-yl(cyano)methyl]-3-methylbutanamide?
The IUPAC name of N-[1,3-benzodioxol-5-yl(cyano)methyl]-3-methylbutanamide (CID 82121405) is N-[1,3-benzodioxol-5-yl(cyano)methyl]-3-methylbutanamide.
What is the SMILES notation for N-[1,3-benzodioxol-5-yl(cyano)methyl]-3-methylbutanamide?
The canonical SMILES for N-[1,3-benzodioxol-5-yl(cyano)methyl]-3-methylbutanamide is CC(C)CC(=O)NC(C#N)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1,3-benzodioxol-5-yl(cyano)methyl]-3-methylbutanamide?
The InChIKey is NQWZXOBPAMVQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-9(2)5-14(17)16-11(7-15)10-3-4-12-13(6-10)19-8-18-12/h3-4,6,9,11H,5,8H2,1-2H3,(H,16,17).
What are the key properties of N-[1,3-benzodioxol-5-yl(cyano)methyl]-3-methylbutanamide?
N-[1,3-benzodioxol-5-yl(cyano)methyl]-3-methylbutanamide has a molecular weight of 260.29 g/mol, XLogP of 2.14, 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-yl(cyano)methyl]-3-methylbutanamide is sourced from PubChem (CID 82121405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).