N-(1,3-benzodioxol-5-yl)-N'-(2-cyanophenyl)propanediamide

C17H13N3O4 — CID 108956697

IUPACN-(1,3-benzodioxol-5-yl)-N'-(2-cyanophenyl)propanediamide
SMILESN#Cc1ccccc1NC(=O)CC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H13N3O4/c18-9-11-3-1-2-4-13(11)20-17(22)8-16(21)19-12-5-6-14-15(7-12)24-10-23-14/h1-7H,8,10H2,(H,19,21)(H,20,22)
InChIKeyVLFYFGAYFAEFJI-UHFFFAOYSA-N
MW323.31 g/mol
LogP2.25
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-N'-(2-cyanophenyl)propanediamide

N-(1,3-benzodioxol-5-yl)-N'-(2-cyanophenyl)propanediamide (PubChem CID 108956697) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-N'-(2-cyanophenyl)propanediamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-N'-(2-cyanophenyl)propanediamide
PubChem CID108956697
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-N'-(2-cyanophenyl)propanediamide
SMILESN#Cc1ccccc1NC(=O)CC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H13N3O4/c18-9-11-3-1-2-4-13(11)20-17(22)8-16(21)19-12-5-6-14-15(7-12)24-10-23-14/h1-7H,8,10H2,(H,19,21)(H,20,22)
InChIKeyVLFYFGAYFAEFJI-UHFFFAOYSA-N
XLogP2.25
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(2-cyanoanilino)acetamide
CID 109010915
1-N-(1,3-benzodioxol-5-yl)-4-N-(2-cyanophenyl)cyclohexane-1,4-dicarboxamide
CID 109151131
N-(2-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
CID 109042363
1-N'-(2-cyanophenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide
CID 108983713
N-(1,3-benzodioxol-5-yl)-N'-(2-morpholin-4-ylphenyl)propanediamide
CID 108956531
N-(3-chlorophenyl)-N'-(2-cyanophenyl)propanediamide
CID 108955002
N-(1,3-benzodioxol-5-yl)-1-[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 8995765
N-(1,3-benzodioxol-5-yl)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9436533
N-(1,3-benzodioxol-5-yl)-N'-(2,6-difluorophenyl)propanediamide
CID 108956702
3-(1,3-benzodioxol-4-yl)-N-(2-cyanophenyl)propanamide
CID 110864608
N-(1,3-benzodioxol-5-yl)-2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylacetamide
CID 9457994
2-amino-N-(1,3-benzodioxol-5-yl)acetamide
CID 22690417

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-N'-(2-cyanophenyl)propanediamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-N'-(2-cyanophenyl)propanediamide (CID 108956697) is N-(1,3-benzodioxol-5-yl)-N'-(2-cyanophenyl)propanediamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-N'-(2-cyanophenyl)propanediamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-N'-(2-cyanophenyl)propanediamide is N#Cc1ccccc1NC(=O)CC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-N'-(2-cyanophenyl)propanediamide?
The InChIKey is VLFYFGAYFAEFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4/c18-9-11-3-1-2-4-13(11)20-17(22)8-16(21)19-12-5-6-14-15(7-12)24-10-23-14/h1-7H,8,10H2,(H,19,21)(H,20,22).
What are the key properties of N-(1,3-benzodioxol-5-yl)-N'-(2-cyanophenyl)propanediamide?
N-(1,3-benzodioxol-5-yl)-N'-(2-cyanophenyl)propanediamide has a molecular weight of 323.31 g/mol, XLogP of 2.25, 4 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-yl)-N'-(2-cyanophenyl)propanediamide is sourced from PubChem (CID 108956697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).