1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1,1-dicarboxamide

C21H21FN2O4 — CID 108977536

IUPAC1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1,1-dicarboxamide
SMILESO=C(NCCc1ccc(F)cc1)C1(C(=O)Nc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C21H21FN2O4/c22-15-3-1-14(2-4-15)7-10-23-19(25)21(8-9-21)20(26)24-16-5-6-17-18(13-16)28-12-11-27-17/h1-6,13H,7-12H2,(H,23,25)(H,24,26)
InChIKeyOBBFJBDBXNPLOD-UHFFFAOYSA-N
MW384.41 g/mol
LogP2.67
Rot. Bonds6

About 1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1,1-dicarboxamide

1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1,1-dicarboxamide (PubChem CID 108977536) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is 1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1,1-dicarboxamide
PubChem CID108977536
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC Name1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1,1-dicarboxamide
SMILESO=C(NCCc1ccc(F)cc1)C1(C(=O)Nc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C21H21FN2O4/c22-15-3-1-14(2-4-15)7-10-23-19(25)21(8-9-21)20(26)24-16-5-6-17-18(13-16)28-12-11-27-17/h1-6,13H,7-12H2,(H,23,25)(H,24,26)
InChIKeyOBBFJBDBXNPLOD-UHFFFAOYSA-N
XLogP2.67
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.67
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-(3-phenylpropyl)cyclopropane-1,1-dicarboxamide
CID 108979235
1-N'-(1,3-benzodioxol-5-yl)-1-N-[2-(4-chlorophenyl)ethyl]cyclopropane-1,1-dicarboxamide
CID 108978412
1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-[3-(dimethylamino)propyl]cyclopropane-1,1-dicarboxamide
CID 108973872
1-N'-[4-(dimethylamino)phenyl]-1-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1,1-dicarboxamide
CID 108977531
1-N'-(2,6-difluorophenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide
CID 108983718
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 16574553
1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108982114
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 109158733
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
CID 51310778
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-fluorobenzamide
CID 2677541
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-fluorophenyl)oxamide
CID 44997744
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'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1,1-dicarboxamide (CID 108977536) is 1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1,1-dicarboxamide is O=C(NCCc1ccc(F)cc1)C1(C(=O)Nc2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1,1-dicarboxamide?
The InChIKey is OBBFJBDBXNPLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4/c22-15-3-1-14(2-4-15)7-10-23-19(25)21(8-9-21)20(26)24-16-5-6-17-18(13-16)28-12-11-27-17/h1-6,13H,7-12H2,(H,23,25)(H,24,26).
What are the key properties of 1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1,1-dicarboxamide?
1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 384.41 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 108977536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).