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

C20H19ClN2O4 — CID 108982761

IUPAC1-N'-(4-chloro-2-methylphenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide
SMILESCc1cc(Cl)ccc1NC(=O)C1(C(=O)Nc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C20H19ClN2O4/c1-12-10-13(21)2-4-15(12)23-19(25)20(6-7-20)18(24)22-14-3-5-16-17(11-14)27-9-8-26-16/h2-5,10-11H,6-9H2,1H3,(H,22,24)(H,23,25)
InChIKeyYRPVBSVVMIHLEB-UHFFFAOYSA-N
MW386.84 g/mol
LogP3.78
Rot. Bonds4

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

1-N'-(4-chloro-2-methylphenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide (PubChem CID 108982761) has the molecular formula C20H19ClN2O4 and a molecular weight of 386.84 g/mol. Its IUPAC name is 1-N'-(4-chloro-2-methylphenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-(4-chloro-2-methylphenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide
PubChem CID108982761
Molecular FormulaC20H19ClN2O4
Molecular Weight386.84 g/mol
Exact Mass386.10
IUPAC Name1-N'-(4-chloro-2-methylphenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide
SMILESCc1cc(Cl)ccc1NC(=O)C1(C(=O)Nc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C20H19ClN2O4/c1-12-10-13(21)2-4-15(12)23-19(25)20(6-7-20)18(24)22-14-3-5-16-17(11-14)27-9-8-26-16/h2-5,10-11H,6-9H2,1H3,(H,22,24)(H,23,25)
InChIKeyYRPVBSVVMIHLEB-UHFFFAOYSA-N
XLogP3.78
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108982114
1-N'-(4-chloro-2-methylphenyl)-1-N-(3,4-difluorophenyl)cyclopropane-1,1-dicarboxamide
CID 108982777
1-N-(4-chloro-2-methylphenyl)-1-N'-(5-chloro-2-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 108982681
1-N'-(2,6-difluorophenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide
CID 108983718
1-N-(3-chloro-4-fluorophenyl)-1-N'-(2,4-dimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108981242
methyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 108983535
N-(4-chloro-2-methylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide
CID 109163651
5-(4-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide
CID 109244837
1-N-(1,3-benzodioxol-5-yl)-1-N'-(2-chlorophenyl)cyclopropane-1,1-dicarboxamide
CID 108982481
1-N'-(2-cyanophenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide
CID 108983713
1-N'-(2,5-dichlorophenyl)-1-N-(3,4-dimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108981442
1-N-(4-cyanophenyl)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide
CID 108983715

Frequently Asked Questions

What is the IUPAC name of 1-N'-(4-chloro-2-methylphenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-(4-chloro-2-methylphenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide (CID 108982761) is 1-N'-(4-chloro-2-methylphenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-(4-chloro-2-methylphenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-(4-chloro-2-methylphenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide is Cc1cc(Cl)ccc1NC(=O)C1(C(=O)Nc2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 1-N'-(4-chloro-2-methylphenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide?
The InChIKey is YRPVBSVVMIHLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O4/c1-12-10-13(21)2-4-15(12)23-19(25)20(6-7-20)18(24)22-14-3-5-16-17(11-14)27-9-8-26-16/h2-5,10-11H,6-9H2,1H3,(H,22,24)(H,23,25).
What are the key properties of 1-N'-(4-chloro-2-methylphenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide?
1-N'-(4-chloro-2-methylphenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide has a molecular weight of 386.84 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(4-chloro-2-methylphenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 108982761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).