3-[4-(4-bromophenoxy)anilino]azepan-2-one

C18H19BrN2O2 — CID 42891571

IUPAC3-[4-(4-bromophenoxy)anilino]azepan-2-one
SMILESO=C1NCCCCC1Nc1ccc(Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C18H19BrN2O2/c19-13-4-8-15(9-5-13)23-16-10-6-14(7-11-16)21-17-3-1-2-12-20-18(17)22/h4-11,17,21H,1-3,12H2,(H,20,22)
InChIKeyGSPONPQVIMKTKV-UHFFFAOYSA-N
MW375.27 g/mol
LogP4.32
Rot. Bonds4

About 3-[4-(4-bromophenoxy)anilino]azepan-2-one

3-[4-(4-bromophenoxy)anilino]azepan-2-one (PubChem CID 42891571) has the molecular formula C18H19BrN2O2 and a molecular weight of 375.27 g/mol. Its IUPAC name is 3-[4-(4-bromophenoxy)anilino]azepan-2-one.

Molecular Properties

Compound Name3-[4-(4-bromophenoxy)anilino]azepan-2-one
PubChem CID42891571
Molecular FormulaC18H19BrN2O2
Molecular Weight375.27 g/mol
Exact Mass374.06
IUPAC Name3-[4-(4-bromophenoxy)anilino]azepan-2-one
SMILESO=C1NCCCCC1Nc1ccc(Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C18H19BrN2O2/c19-13-4-8-15(9-5-13)23-16-10-6-14(7-11-16)21-17-3-1-2-12-20-18(17)22/h4-11,17,21H,1-3,12H2,(H,20,22)
InChIKeyGSPONPQVIMKTKV-UHFFFAOYSA-N
XLogP4.32
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-bromophenoxy)anilino]azepan-2-one?
The IUPAC name of 3-[4-(4-bromophenoxy)anilino]azepan-2-one (CID 42891571) is 3-[4-(4-bromophenoxy)anilino]azepan-2-one.
What is the SMILES notation for 3-[4-(4-bromophenoxy)anilino]azepan-2-one?
The canonical SMILES for 3-[4-(4-bromophenoxy)anilino]azepan-2-one is O=C1NCCCCC1Nc1ccc(Oc2ccc(Br)cc2)cc1.
What is the InChIKey of 3-[4-(4-bromophenoxy)anilino]azepan-2-one?
The InChIKey is GSPONPQVIMKTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O2/c19-13-4-8-15(9-5-13)23-16-10-6-14(7-11-16)21-17-3-1-2-12-20-18(17)22/h4-11,17,21H,1-3,12H2,(H,20,22).
What are the key properties of 3-[4-(4-bromophenoxy)anilino]azepan-2-one?
3-[4-(4-bromophenoxy)anilino]azepan-2-one has a molecular weight of 375.27 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-bromophenoxy)anilino]azepan-2-one is sourced from PubChem (CID 42891571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).