N-[4-(4-fluorophenyl)butyl]-1,3-benzodioxole-5-carboxamide

C18H18FNO3 — CID 110288748

IUPACN-[4-(4-fluorophenyl)butyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCCCCc1ccc(F)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H18FNO3/c19-15-7-4-13(5-8-15)3-1-2-10-20-18(21)14-6-9-16-17(11-14)23-12-22-16/h4-9,11H,1-3,10,12H2,(H,20,21)
InChIKeyXGCRDOBYKRANNK-UHFFFAOYSA-N
MW315.34 g/mol
LogP3.31
Rot. Bonds6

About N-[4-(4-fluorophenyl)butyl]-1,3-benzodioxole-5-carboxamide

N-[4-(4-fluorophenyl)butyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 110288748) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)butyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)butyl]-1,3-benzodioxole-5-carboxamide
PubChem CID110288748
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC NameN-[4-(4-fluorophenyl)butyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCCCCc1ccc(F)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H18FNO3/c19-15-7-4-13(5-8-15)3-1-2-10-20-18(21)14-6-9-16-17(11-14)23-12-22-16/h4-9,11H,1-3,10,12H2,(H,20,21)
InChIKeyXGCRDOBYKRANNK-UHFFFAOYSA-N
XLogP3.31
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-methylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110795037
2-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 110767389
N-[4-(dimethylamino)butyl]-1,3-benzodioxole-5-carboxamide
CID 110463600
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-fluorobenzamide
CID 2677541
N-pent-4-ynyl-1,3-benzodioxole-5-carboxamide
CID 103708735
3-(dimethylsulfamoyl)-N-[4-(4-fluorophenyl)butyl]-4-methylbenzamide
CID 110288744
N-[4-[[(E)-2-methylbut-2-enoyl]amino]butyl]-1,3-benzodioxole-5-carboxamide
CID 175600146
N-[3-(4-fluorophenyl)propyl]-3,4-dimethylbenzamide
CID 100670175
2-(4-fluorophenyl)-N-[4-(4-fluorophenyl)butyl]acetamide
CID 110288734
N-(3-sulfamoylpropyl)-1,3-benzodioxole-5-carboxamide
CID 47336935
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-pentylbenzene-1,4-dicarboxamide
CID 109047459
[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012575

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)butyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-(4-fluorophenyl)butyl]-1,3-benzodioxole-5-carboxamide (CID 110288748) is N-[4-(4-fluorophenyl)butyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)butyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-(4-fluorophenyl)butyl]-1,3-benzodioxole-5-carboxamide is O=C(NCCCCc1ccc(F)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[4-(4-fluorophenyl)butyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is XGCRDOBYKRANNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3/c19-15-7-4-13(5-8-15)3-1-2-10-20-18(21)14-6-9-16-17(11-14)23-12-22-16/h4-9,11H,1-3,10,12H2,(H,20,21).
What are the key properties of N-[4-(4-fluorophenyl)butyl]-1,3-benzodioxole-5-carboxamide?
N-[4-(4-fluorophenyl)butyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 315.34 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)butyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 110288748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).