N-(2-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide

C18H17N3O3 — CID 109042363

IUPACN-(2-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
SMILESN#Cc1ccccc1NC(=O)CCNc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H17N3O3/c19-12-13-3-1-2-4-15(13)21-18(22)7-8-20-14-5-6-16-17(11-14)24-10-9-23-16/h1-6,11,20H,7-10H2,(H,21,22)
InChIKeyBEAXSNHLZSTUIE-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.77
Rot. Bonds5

About N-(2-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide

N-(2-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide (PubChem CID 109042363) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is N-(2-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide.

Molecular Properties

Compound NameN-(2-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
PubChem CID109042363
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC NameN-(2-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
SMILESN#Cc1ccccc1NC(=O)CCNc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H17N3O3/c19-12-13-3-1-2-4-15(13)21-18(22)7-8-20-14-5-6-16-17(11-14)24-10-9-23-16/h1-6,11,20H,7-10H2,(H,21,22)
InChIKeyBEAXSNHLZSTUIE-UHFFFAOYSA-N
XLogP2.77
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-yl)-N'-(2-cyanophenyl)propanediamide
CID 108956697
3-(4-cyanoanilino)-N-(2-cyanophenyl)propanamide
CID 109042807
3-(4-chloroanilino)-N-(2-cyanophenyl)propanamide
CID 109038248
3-(3-chloro-4-fluoroanilino)-N-(2-cyanophenyl)propanamide
CID 109038857
1-N'-(2-cyanophenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide
CID 108983713
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-ethylanilino)propanamide
CID 109036236
N-(1,3-benzodioxol-5-yl)-2-(2-cyanoanilino)acetamide
CID 109010915
N-(2,5-dichlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
CID 109042355
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-methylphenyl)propanamide
CID 109034407
N-(2-bromo-4-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
CID 109042186
methyl 2-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate
CID 109041308
3-(2-cyanoanilino)-N-(4-cyanophenyl)propanamide
CID 109042814

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide?
The IUPAC name of N-(2-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide (CID 109042363) is N-(2-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide.
What is the SMILES notation for N-(2-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide?
The canonical SMILES for N-(2-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide is N#Cc1ccccc1NC(=O)CCNc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide?
The InChIKey is BEAXSNHLZSTUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c19-12-13-3-1-2-4-15(13)21-18(22)7-8-20-14-5-6-16-17(11-14)24-10-9-23-16/h1-6,11,20H,7-10H2,(H,21,22).
What are the key properties of N-(2-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide?
N-(2-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide has a molecular weight of 323.35 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide is sourced from PubChem (CID 109042363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).