N-[2-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]ethyl]acetamide

C13H15N3O3 — CID 84816861

IUPACN-[2-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]ethyl]acetamide
SMILESCC(=O)NCCNC(C#N)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H15N3O3/c1-9(17)15-4-5-16-11(7-14)10-2-3-12-13(6-10)19-8-18-12/h2-3,6,11,16H,4-5,8H2,1H3,(H,15,17)
InChIKeyROBJKCJFHVNXQI-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.71
Rot. Bonds5

About N-[2-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]ethyl]acetamide

N-[2-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]ethyl]acetamide (PubChem CID 84816861) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is N-[2-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]ethyl]acetamide
PubChem CID84816861
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC NameN-[2-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]ethyl]acetamide
SMILESCC(=O)NCCNC(C#N)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H15N3O3/c1-9(17)15-4-5-16-11(7-14)10-2-3-12-13(6-10)19-8-18-12/h2-3,6,11,16H,4-5,8H2,1H3,(H,15,17)
InChIKeyROBJKCJFHVNXQI-UHFFFAOYSA-N
XLogP0.71
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile
CID 55104852
2-(1,3-benzodioxol-5-yl)-2-(pentylamino)acetonitrile
CID 112500802
N-[2-[[cyano-(4-methylphenyl)methyl]amino]ethyl]acetamide
CID 84816804
2-(1,3-benzodioxol-5-yl)-2-(2-phenylethylamino)acetonitrile
CID 82020032
N-[1,3-benzodioxol-5-yl(cyano)methyl]-3-methylbutanamide
CID 82121405
2-(2-azidoethylamino)-2-(1,3-benzodioxol-5-yl)acetonitrile
CID 66188791
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)acetonitrile
CID 62586070
N-[3-[[cyano-[4-(dimethylamino)phenyl]methyl]amino]propyl]acetamide
CID 84817831
(2S)-2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)acetonitrile
CID 28700976
(2S)-2-(benzhydrylamino)-2-(1,3-benzodioxol-5-yl)acetonitrile
CID 101483032
2-(1,3-benzodioxol-5-yl)-2-(cyclopentylamino)acetonitrile
CID 62670734
2-(1,3-benzodioxol-5-yl)-2-(cycloheptylamino)acetonitrile
CID 62670899

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]ethyl]acetamide (CID 84816861) is N-[2-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]ethyl]acetamide is CC(=O)NCCNC(C#N)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]ethyl]acetamide?
The InChIKey is ROBJKCJFHVNXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-9(17)15-4-5-16-11(7-14)10-2-3-12-13(6-10)19-8-18-12/h2-3,6,11,16H,4-5,8H2,1H3,(H,15,17).
What are the key properties of N-[2-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]ethyl]acetamide?
N-[2-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]ethyl]acetamide has a molecular weight of 261.28 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]ethyl]acetamide is sourced from PubChem (CID 84816861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).