1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]cyclopropane-1,1-dicarboxamide

C20H19FN2O4 — CID 108975780

IUPAC1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]cyclopropane-1,1-dicarboxamide
SMILESO=C(NCc1ccc(F)cc1)C1(C(=O)NCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H19FN2O4/c21-15-4-1-13(2-5-15)10-22-18(24)20(7-8-20)19(25)23-11-14-3-6-16-17(9-14)27-12-26-16/h1-6,9H,7-8,10-12H2,(H,22,24)(H,23,25)
InChIKeyPXNCFQIJMSVIFG-UHFFFAOYSA-N
MW370.38 g/mol
LogP2.27
Rot. Bonds6

About 1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]cyclopropane-1,1-dicarboxamide

1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]cyclopropane-1,1-dicarboxamide (PubChem CID 108975780) has the molecular formula C20H19FN2O4 and a molecular weight of 370.38 g/mol. Its IUPAC name is 1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]cyclopropane-1,1-dicarboxamide
PubChem CID108975780
Molecular FormulaC20H19FN2O4
Molecular Weight370.38 g/mol
Exact Mass370.13
IUPAC Name1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]cyclopropane-1,1-dicarboxamide
SMILESO=C(NCc1ccc(F)cc1)C1(C(=O)NCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H19FN2O4/c21-15-4-1-13(2-5-15)10-22-18(24)20(7-8-20)19(25)23-11-14-3-6-16-17(9-14)27-12-26-16/h1-6,9H,7-8,10-12H2,(H,22,24)(H,23,25)
InChIKeyPXNCFQIJMSVIFG-UHFFFAOYSA-N
XLogP2.27
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.27
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'-(1,3-benzodioxol-5-ylmethyl)-1-N-benzylcyclopropane-1,1-dicarboxamide
CID 108974741
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975205
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methylamino]acetamide
CID 108997703
1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-chloro-4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 108976462
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methylamino]propanamide
CID 109021165
1-N'-(1,3-benzodioxol-5-yl)-1-N-benzylcyclopropane-1,1-dicarboxamide
CID 108974870
1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(2-ethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108976442
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-fluorophenyl)propanediamide
CID 108947217
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methyl]-1-methylurea
CID 38162398
1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 108976431
N-(1,3-benzodioxol-5-ylmethyl)-2,4-difluorobenzamide
CID 4280921
1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[(4-fluorophenyl)methyl]urea
CID 47087356

Frequently Asked Questions

What is the IUPAC name of 1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]cyclopropane-1,1-dicarboxamide (CID 108975780) is 1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]cyclopropane-1,1-dicarboxamide is O=C(NCc1ccc(F)cc1)C1(C(=O)NCc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]cyclopropane-1,1-dicarboxamide?
The InChIKey is PXNCFQIJMSVIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O4/c21-15-4-1-13(2-5-15)10-22-18(24)20(7-8-20)19(25)23-11-14-3-6-16-17(9-14)27-12-26-16/h1-6,9H,7-8,10-12H2,(H,22,24)(H,23,25).
What are the key properties of 1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]cyclopropane-1,1-dicarboxamide?
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 370.38 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 108975780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).