1-N'-benzyl-1-N-(3-chloro-4-fluorophenyl)-1-N'-ethylcyclopropane-1,1-dicarboxamide

C20H20ClFN2O2 — CID 108976566

IUPAC1-N'-benzyl-1-N-(3-chloro-4-fluorophenyl)-1-N'-ethylcyclopropane-1,1-dicarboxamide
SMILESCCN(Cc1ccccc1)C(=O)C1(C(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C20H20ClFN2O2/c1-2-24(13-14-6-4-3-5-7-14)19(26)20(10-11-20)18(25)23-15-8-9-17(22)16(21)12-15/h3-9,12H,2,10-11,13H2,1H3,(H,23,25)
InChIKeyLTHDOPIRJPWBAI-UHFFFAOYSA-N
MW374.84 g/mol
LogP4.25
Rot. Bonds6

About 1-N'-benzyl-1-N-(3-chloro-4-fluorophenyl)-1-N'-ethylcyclopropane-1,1-dicarboxamide

1-N'-benzyl-1-N-(3-chloro-4-fluorophenyl)-1-N'-ethylcyclopropane-1,1-dicarboxamide (PubChem CID 108976566) has the molecular formula C20H20ClFN2O2 and a molecular weight of 374.84 g/mol. Its IUPAC name is 1-N'-benzyl-1-N-(3-chloro-4-fluorophenyl)-1-N'-ethylcyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-benzyl-1-N-(3-chloro-4-fluorophenyl)-1-N'-ethylcyclopropane-1,1-dicarboxamide
PubChem CID108976566
Molecular FormulaC20H20ClFN2O2
Molecular Weight374.84 g/mol
Exact Mass374.12
IUPAC Name1-N'-benzyl-1-N-(3-chloro-4-fluorophenyl)-1-N'-ethylcyclopropane-1,1-dicarboxamide
SMILESCCN(Cc1ccccc1)C(=O)C1(C(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C20H20ClFN2O2/c1-2-24(13-14-6-4-3-5-7-14)19(26)20(10-11-20)18(25)23-15-8-9-17(22)16(21)12-15/h3-9,12H,2,10-11,13H2,1H3,(H,23,25)
InChIKeyLTHDOPIRJPWBAI-UHFFFAOYSA-N
XLogP4.25
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.84
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N-(3-acetamidophenyl)-1-N'-benzyl-1-N'-ethylcyclopropane-1,1-dicarboxamide
CID 108976586
1-N'-benzyl-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide
CID 108976596
1-N'-benzyl-1-N-(4-ethoxyphenyl)-1-N'-ethylcyclopropane-1,1-dicarboxamide
CID 108976574
1-N'-benzyl-1-N'-ethyl-1-N-(5-methyl-1,2-oxazol-3-yl)cyclopropane-1,1-dicarboxamide
CID 108976615
1-N'-benzyl-1-N-(2,5-dimethylphenyl)-1-N'-ethylcyclopropane-1,1-dicarboxamide
CID 108976541
1-N'-(3-chloro-4-fluorophenyl)-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 108980871
1-N'-butan-2-yl-1-N-(3-chloro-4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 108971482
1-benzyl-3-(3,4-difluorophenyl)-1-ethylurea
CID 108989076
N-benzyl-6-(3-chloro-4-fluoroanilino)-N-ethylpyridine-3-carboxamide
CID 109157624
1-N-(2,5-dichlorophenyl)-1-N',1-N'-diethylcyclopropane-1,1-dicarboxamide
CID 108979145
1-N',1-N'-diethyl-1-N-(2-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 108979078
1-N-(3-chloro-4-fluorophenyl)-1-N'-(2,4-dimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108981242

Frequently Asked Questions

What is the IUPAC name of 1-N'-benzyl-1-N-(3-chloro-4-fluorophenyl)-1-N'-ethylcyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-benzyl-1-N-(3-chloro-4-fluorophenyl)-1-N'-ethylcyclopropane-1,1-dicarboxamide (CID 108976566) is 1-N'-benzyl-1-N-(3-chloro-4-fluorophenyl)-1-N'-ethylcyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-benzyl-1-N-(3-chloro-4-fluorophenyl)-1-N'-ethylcyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-benzyl-1-N-(3-chloro-4-fluorophenyl)-1-N'-ethylcyclopropane-1,1-dicarboxamide is CCN(Cc1ccccc1)C(=O)C1(C(=O)Nc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 1-N'-benzyl-1-N-(3-chloro-4-fluorophenyl)-1-N'-ethylcyclopropane-1,1-dicarboxamide?
The InChIKey is LTHDOPIRJPWBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O2/c1-2-24(13-14-6-4-3-5-7-14)19(26)20(10-11-20)18(25)23-15-8-9-17(22)16(21)12-15/h3-9,12H,2,10-11,13H2,1H3,(H,23,25).
What are the key properties of 1-N'-benzyl-1-N-(3-chloro-4-fluorophenyl)-1-N'-ethylcyclopropane-1,1-dicarboxamide?
1-N'-benzyl-1-N-(3-chloro-4-fluorophenyl)-1-N'-ethylcyclopropane-1,1-dicarboxamide has a molecular weight of 374.84 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-benzyl-1-N-(3-chloro-4-fluorophenyl)-1-N'-ethylcyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 108976566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).