3-(2,5-dichloro-4-methylanilino)azepan-2-one

C13H16Cl2N2O — CID 113445834

IUPAC3-(2,5-dichloro-4-methylanilino)azepan-2-one
SMILESCc1cc(Cl)c(NC2CCCCNC2=O)cc1Cl
InChIInChI=1S/C13H16Cl2N2O/c1-8-6-10(15)12(7-9(8)14)17-11-4-2-3-5-16-13(11)18/h6-7,11,17H,2-5H2,1H3,(H,16,18)
InChIKeyBPXYXVQOBCBYQA-UHFFFAOYSA-N
MW287.19 g/mol
LogP3.38
Rot. Bonds2

About 3-(2,5-dichloro-4-methylanilino)azepan-2-one

3-(2,5-dichloro-4-methylanilino)azepan-2-one (PubChem CID 113445834) has the molecular formula C13H16Cl2N2O and a molecular weight of 287.19 g/mol. Its IUPAC name is 3-(2,5-dichloro-4-methylanilino)azepan-2-one.

Molecular Properties

Compound Name3-(2,5-dichloro-4-methylanilino)azepan-2-one
PubChem CID113445834
Molecular FormulaC13H16Cl2N2O
Molecular Weight287.19 g/mol
Exact Mass286.06
IUPAC Name3-(2,5-dichloro-4-methylanilino)azepan-2-one
SMILESCc1cc(Cl)c(NC2CCCCNC2=O)cc1Cl
InChIInChI=1S/C13H16Cl2N2O/c1-8-6-10(15)12(7-9(8)14)17-11-4-2-3-5-16-13(11)18/h6-7,11,17H,2-5H2,1H3,(H,16,18)
InChIKeyBPXYXVQOBCBYQA-UHFFFAOYSA-N
XLogP3.38
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,5-dichloro-4-methylanilino)azepan-2-one
CID 113445818
2,5-dichloro-N-cyclopentyl-4-methylaniline
CID 104726288
3-(3,5-dichloroanilino)azepan-2-one
CID 43199170
3-(2,6-dichloroanilino)azepan-2-one
CID 65469586
3-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]azepan-2-one
CID 121476454
3-(4-amino-2-bromo-5-methylanilino)piperidin-2-one
CID 114048233
3-(3-iodo-2-methylanilino)azepan-2-one
CID 114257352
2,5-dichloro-N-cyclopropyl-4-methylaniline
CID 103439355
N-[2-methyl-4-[[(3R)-2-oxoazepan-3-yl]amino]phenyl]acetamide
CID 25344003
3-(4-bromo-2-ethylanilino)azepan-2-one
CID 81292544
3-(2-amino-4-chloro-5-fluoroanilino)piperidin-2-one
CID 66076668
3-(2-iodoanilino)azepan-2-one
CID 43124817

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichloro-4-methylanilino)azepan-2-one?
The IUPAC name of 3-(2,5-dichloro-4-methylanilino)azepan-2-one (CID 113445834) is 3-(2,5-dichloro-4-methylanilino)azepan-2-one.
What is the SMILES notation for 3-(2,5-dichloro-4-methylanilino)azepan-2-one?
The canonical SMILES for 3-(2,5-dichloro-4-methylanilino)azepan-2-one is Cc1cc(Cl)c(NC2CCCCNC2=O)cc1Cl.
What is the InChIKey of 3-(2,5-dichloro-4-methylanilino)azepan-2-one?
The InChIKey is BPXYXVQOBCBYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O/c1-8-6-10(15)12(7-9(8)14)17-11-4-2-3-5-16-13(11)18/h6-7,11,17H,2-5H2,1H3,(H,16,18).
What are the key properties of 3-(2,5-dichloro-4-methylanilino)azepan-2-one?
3-(2,5-dichloro-4-methylanilino)azepan-2-one has a molecular weight of 287.19 g/mol, XLogP of 3.38, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichloro-4-methylanilino)azepan-2-one is sourced from PubChem (CID 113445834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).