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

C20H17N3O4 — CID 108983715

IUPAC1-N-(4-cyanophenyl)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide
SMILESN#Cc1ccc(NC(=O)C2(C(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1
InChIInChI=1S/C20H17N3O4/c21-12-13-1-3-14(4-2-13)22-18(24)20(7-8-20)19(25)23-15-5-6-16-17(11-15)27-10-9-26-16/h1-6,11H,7-10H2,(H,22,24)(H,23,25)
InChIKeyCAQCANSREKGABN-UHFFFAOYSA-N
MW363.37 g/mol
LogP2.69
Rot. Bonds4

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

1-N-(4-cyanophenyl)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide (PubChem CID 108983715) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is 1-N-(4-cyanophenyl)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-(4-cyanophenyl)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide
PubChem CID108983715
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name1-N-(4-cyanophenyl)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide
SMILESN#Cc1ccc(NC(=O)C2(C(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1
InChIInChI=1S/C20H17N3O4/c21-12-13-1-3-14(4-2-13)22-18(24)20(7-8-20)19(25)23-15-5-6-16-17(11-15)27-10-9-26-16/h1-6,11H,7-10H2,(H,22,24)(H,23,25)
InChIKeyCAQCANSREKGABN-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'}

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Related Compounds

1-N'-(2-cyanophenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide
CID 108983713
1-[(4-cyanophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095222
methyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 108983535
1-(1,3-benzodioxol-5-yl)-3-(4-cyanophenyl)urea
CID 46860052
1-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxamide
CID 51224356
1-N'-(2,6-difluorophenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide
CID 108983718
1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108982114
1-[(4-cyanophenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 55035312
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(piperidine-1-carbonyl)cyclopropane-1-carboxamide
CID 108972102
1-N'-(4-chloro-2-methylphenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide
CID 108982761
1-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentane-1-carboxamide
CID 37352833
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-cyanobenzoate
CID 4139679

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-cyanophenyl)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N-(4-cyanophenyl)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide (CID 108983715) is 1-N-(4-cyanophenyl)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-(4-cyanophenyl)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N-(4-cyanophenyl)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide is N#Cc1ccc(NC(=O)C2(C(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1.
What is the InChIKey of 1-N-(4-cyanophenyl)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide?
The InChIKey is CAQCANSREKGABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c21-12-13-1-3-14(4-2-13)22-18(24)20(7-8-20)19(25)23-15-5-6-16-17(11-15)27-10-9-26-16/h1-6,11H,7-10H2,(H,22,24)(H,23,25).
What are the key properties of 1-N-(4-cyanophenyl)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide?
1-N-(4-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-(4-cyanophenyl)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 108983715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).