3-[(3,4-dichlorophenyl)methylamino]azepan-2-one

C13H16Cl2N2O — CID 43687986

IUPAC3-[(3,4-dichlorophenyl)methylamino]azepan-2-one
SMILESO=C1NCCCCC1NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H16Cl2N2O/c14-10-5-4-9(7-11(10)15)8-17-12-3-1-2-6-16-13(12)18/h4-5,7,12,17H,1-3,6,8H2,(H,16,18)
InChIKeyCVZUYZUAQUEBQL-UHFFFAOYSA-N
MW287.19 g/mol
LogP2.75
Rot. Bonds3

About 3-[(3,4-dichlorophenyl)methylamino]azepan-2-one

3-[(3,4-dichlorophenyl)methylamino]azepan-2-one (PubChem CID 43687986) has the molecular formula C13H16Cl2N2O and a molecular weight of 287.19 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methylamino]azepan-2-one.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methylamino]azepan-2-one
PubChem CID43687986
Molecular FormulaC13H16Cl2N2O
Molecular Weight287.19 g/mol
Exact Mass286.06
IUPAC Name3-[(3,4-dichlorophenyl)methylamino]azepan-2-one
SMILESO=C1NCCCCC1NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H16Cl2N2O/c14-10-5-4-9(7-11(10)15)8-17-12-3-1-2-6-16-13(12)18/h4-5,7,12,17H,1-3,6,8H2,(H,16,18)
InChIKeyCVZUYZUAQUEBQL-UHFFFAOYSA-N
XLogP2.75
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methylamino]azepan-2-one?
The IUPAC name of 3-[(3,4-dichlorophenyl)methylamino]azepan-2-one (CID 43687986) is 3-[(3,4-dichlorophenyl)methylamino]azepan-2-one.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methylamino]azepan-2-one?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methylamino]azepan-2-one is O=C1NCCCCC1NCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methylamino]azepan-2-one?
The InChIKey is CVZUYZUAQUEBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O/c14-10-5-4-9(7-11(10)15)8-17-12-3-1-2-6-16-13(12)18/h4-5,7,12,17H,1-3,6,8H2,(H,16,18).
What are the key properties of 3-[(3,4-dichlorophenyl)methylamino]azepan-2-one?
3-[(3,4-dichlorophenyl)methylamino]azepan-2-one has a molecular weight of 287.19 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methylamino]azepan-2-one is sourced from PubChem (CID 43687986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).