N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanoanilino)acetamide

C17H15N3O3 — CID 26437492

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanoanilino)acetamide
SMILESN#Cc1ccc(NCC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H15N3O3/c18-8-12-1-4-14(5-2-12)19-10-17(21)20-9-13-3-6-15-16(7-13)23-11-22-15/h1-7,19H,9-11H2,(H,20,21)
InChIKeyFCAAYSLGTXBTDM-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.02
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanoanilino)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanoanilino)acetamide (PubChem CID 26437492) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanoanilino)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanoanilino)acetamide
PubChem CID26437492
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanoanilino)acetamide
SMILESN#Cc1ccc(NCC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H15N3O3/c18-8-12-1-4-14(5-2-12)19-10-17(21)20-9-13-3-6-15-16(7-13)23-11-22-15/h1-7,19H,9-11H2,(H,20,21)
InChIKeyFCAAYSLGTXBTDM-UHFFFAOYSA-N
XLogP2.02
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylanilino)acetamide
CID 108998839
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-cyanophenyl)oxamide
CID 108508533
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2431293
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-piperidin-1-ylanilino)acetamide
CID 108998857
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanoanilino)pyrimidine-5-carboxamide
CID 109258244
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-cyanoanilino)pyridine-3-carboxamide
CID 109234637
2-(4-cyanoanilino)-N-[(3-fluoro-4-methylphenyl)methyl]acetamide
CID 32896978
N-(1,3-benzodioxol-5-ylmethyl)-2-(tert-butylamino)acetamide
CID 27149961
2-(4-cyanophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 26678170
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanophenoxy)propanamide
CID 7858145
N-(1,3-benzodioxol-5-ylmethyl)-3-cyanobutanamide
CID 82118419
N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethylbutanamide
CID 670795

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanoanilino)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanoanilino)acetamide (CID 26437492) is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanoanilino)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanoanilino)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanoanilino)acetamide is N#Cc1ccc(NCC(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanoanilino)acetamide?
The InChIKey is FCAAYSLGTXBTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c18-8-12-1-4-14(5-2-12)19-10-17(21)20-9-13-3-6-15-16(7-13)23-11-22-15/h1-7,19H,9-11H2,(H,20,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanoanilino)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanoanilino)acetamide has a molecular weight of 309.33 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanoanilino)acetamide is sourced from PubChem (CID 26437492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).