1-N'-(2-cyanophenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide

C20H17N3O4 — CID 108983713

IUPAC1-N'-(2-cyanophenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide
SMILESN#Cc1ccccc1NC(=O)C1(C(=O)Nc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C20H17N3O4/c21-12-13-3-1-2-4-15(13)23-19(25)20(7-8-20)18(24)22-14-5-6-16-17(11-14)27-10-9-26-16/h1-6,11H,7-10H2,(H,22,24)(H,23,25)
InChIKeyLIDVFMDUIZWFIO-UHFFFAOYSA-N
MW363.37 g/mol
LogP2.69
Rot. Bonds4

About 1-N'-(2-cyanophenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide

1-N'-(2-cyanophenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide (PubChem CID 108983713) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is 1-N'-(2-cyanophenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-(2-cyanophenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide
PubChem CID108983713
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name1-N'-(2-cyanophenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide
SMILESN#Cc1ccccc1NC(=O)C1(C(=O)Nc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C20H17N3O4/c21-12-13-3-1-2-4-15(13)23-19(25)20(7-8-20)18(24)22-14-5-6-16-17(11-14)27-10-9-26-16/h1-6,11H,7-10H2,(H,22,24)(H,23,25)
InChIKeyLIDVFMDUIZWFIO-UHFFFAOYSA-N
XLogP2.69
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-N'-(2-cyanophenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N-(4-cyanophenyl)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide
CID 108983715
1-N'-(2-cyanophenyl)-1-N-phenylcyclopropane-1,1-dicarboxamide
CID 108980627
1-N'-(2-cyanophenyl)-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 108982432
N-(2-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
CID 109042363
N-(1,3-benzodioxol-5-yl)-N'-(2-cyanophenyl)propanediamide
CID 108956697
1-N-(1,3-benzodioxol-5-yl)-1-N'-(2-chlorophenyl)cyclopropane-1,1-dicarboxamide
CID 108982481
2-(2-cyanoanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide
CID 109270464
methyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 108983535
1-N'-(2,6-difluorophenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide
CID 108983718
1-N'-(4-chloro-2-methylphenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide
CID 108982761
1-N-(1,3-benzodioxol-5-yl)-4-N-(2-cyanophenyl)cyclohexane-1,4-dicarboxamide
CID 109151131
1-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxamide
CID 51224356

Frequently Asked Questions

What is the IUPAC name of 1-N'-(2-cyanophenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-(2-cyanophenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide (CID 108983713) is 1-N'-(2-cyanophenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-(2-cyanophenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-(2-cyanophenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide is N#Cc1ccccc1NC(=O)C1(C(=O)Nc2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 1-N'-(2-cyanophenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide?
The InChIKey is LIDVFMDUIZWFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c21-12-13-3-1-2-4-15(13)23-19(25)20(7-8-20)18(24)22-14-5-6-16-17(11-14)27-10-9-26-16/h1-6,11H,7-10H2,(H,22,24)(H,23,25).
What are the key properties of 1-N'-(2-cyanophenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide?
1-N'-(2-cyanophenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide has a molecular weight of 363.37 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(2-cyanophenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 108983713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).