N-[(3-bromophenyl)methyl]-5-[(2-cyanophenoxy)methyl]-N-cyclopropylfuran-2-carboxamide

C23H19BrN2O3 — CID 55829467

IUPACN-[(3-bromophenyl)methyl]-5-[(2-cyanophenoxy)methyl]-N-cyclopropylfuran-2-carboxamide
SMILESN#Cc1ccccc1OCc1ccc(C(=O)N(Cc2cccc(Br)c2)C2CC2)o1
InChIInChI=1S/C23H19BrN2O3/c24-18-6-3-4-16(12-18)14-26(19-8-9-19)23(27)22-11-10-20(29-22)15-28-21-7-2-1-5-17(21)13-25/h1-7,10-12,19H,8-9,14-15H2
InChIKeyGMYLTVJQGMUDPH-UHFFFAOYSA-N
MW451.32 g/mol
LogP5.30
Rot. Bonds7

About N-[(3-bromophenyl)methyl]-5-[(2-cyanophenoxy)methyl]-N-cyclopropylfuran-2-carboxamide

N-[(3-bromophenyl)methyl]-5-[(2-cyanophenoxy)methyl]-N-cyclopropylfuran-2-carboxamide (PubChem CID 55829467) has the molecular formula C23H19BrN2O3 and a molecular weight of 451.32 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-5-[(2-cyanophenoxy)methyl]-N-cyclopropylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-5-[(2-cyanophenoxy)methyl]-N-cyclopropylfuran-2-carboxamide
PubChem CID55829467
Molecular FormulaC23H19BrN2O3
Molecular Weight451.32 g/mol
Exact Mass450.06
IUPAC NameN-[(3-bromophenyl)methyl]-5-[(2-cyanophenoxy)methyl]-N-cyclopropylfuran-2-carboxamide
SMILESN#Cc1ccccc1OCc1ccc(C(=O)N(Cc2cccc(Br)c2)C2CC2)o1
InChIInChI=1S/C23H19BrN2O3/c24-18-6-3-4-16(12-18)14-26(19-8-9-19)23(27)22-11-10-20(29-22)15-28-21-7-2-1-5-17(21)13-25/h1-7,10-12,19H,8-9,14-15H2
InChIKeyGMYLTVJQGMUDPH-UHFFFAOYSA-N
XLogP5.30
TPSA66.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.32
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-5-[(2-cyanophenoxy)methyl]-N-cyclopropylfuran-2-carboxamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-5-[(2-cyanophenoxy)methyl]-N-cyclopropylfuran-2-carboxamide (CID 55829467) is N-[(3-bromophenyl)methyl]-5-[(2-cyanophenoxy)methyl]-N-cyclopropylfuran-2-carboxamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-5-[(2-cyanophenoxy)methyl]-N-cyclopropylfuran-2-carboxamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-5-[(2-cyanophenoxy)methyl]-N-cyclopropylfuran-2-carboxamide is N#Cc1ccccc1OCc1ccc(C(=O)N(Cc2cccc(Br)c2)C2CC2)o1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-5-[(2-cyanophenoxy)methyl]-N-cyclopropylfuran-2-carboxamide?
The InChIKey is GMYLTVJQGMUDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN2O3/c24-18-6-3-4-16(12-18)14-26(19-8-9-19)23(27)22-11-10-20(29-22)15-28-21-7-2-1-5-17(21)13-25/h1-7,10-12,19H,8-9,14-15H2.
What are the key properties of N-[(3-bromophenyl)methyl]-5-[(2-cyanophenoxy)methyl]-N-cyclopropylfuran-2-carboxamide?
N-[(3-bromophenyl)methyl]-5-[(2-cyanophenoxy)methyl]-N-cyclopropylfuran-2-carboxamide has a molecular weight of 451.32 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-5-[(2-cyanophenoxy)methyl]-N-cyclopropylfuran-2-carboxamide is sourced from PubChem (CID 55829467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).