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

C13H16Cl2N2O — CID 113445818

IUPAC4-(2,5-dichloro-4-methylanilino)azepan-2-one
SMILESCc1cc(Cl)c(NC2CCCNC(=O)C2)cc1Cl
InChIInChI=1S/C13H16Cl2N2O/c1-8-5-11(15)12(7-10(8)14)17-9-3-2-4-16-13(18)6-9/h5,7,9,17H,2-4,6H2,1H3,(H,16,18)
InChIKeyPUFBDKJPPVTXDX-UHFFFAOYSA-N
MW287.19 g/mol
LogP3.38
Rot. Bonds2

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

4-(2,5-dichloro-4-methylanilino)azepan-2-one (PubChem CID 113445818) has the molecular formula C13H16Cl2N2O and a molecular weight of 287.19 g/mol. Its IUPAC name is 4-(2,5-dichloro-4-methylanilino)azepan-2-one.

Molecular Properties

Compound Name4-(2,5-dichloro-4-methylanilino)azepan-2-one
PubChem CID113445818
Molecular FormulaC13H16Cl2N2O
Molecular Weight287.19 g/mol
Exact Mass286.06
IUPAC Name4-(2,5-dichloro-4-methylanilino)azepan-2-one
SMILESCc1cc(Cl)c(NC2CCCNC(=O)C2)cc1Cl
InChIInChI=1S/C13H16Cl2N2O/c1-8-5-11(15)12(7-10(8)14)17-9-3-2-4-16-13(18)6-9/h5,7,9,17H,2-4,6H2,1H3,(H,16,18)
InChIKeyPUFBDKJPPVTXDX-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-(4-chloro-2-methoxy-5-methylanilino)azepan-2-one
CID 63903695
2,5-dichloro-N-cyclopentyl-4-methylaniline
CID 104726288
3-(2,5-dichloro-4-methylanilino)azepan-2-one
CID 113445834
2,5-dichloro-N-cyclopropyl-4-methylaniline
CID 103439355
4-(4-bromo-3,5-dimethylanilino)azepan-2-one
CID 107573324
N-(2,5-dichloro-4-methylphenyl)-1,1-dioxothian-3-amine
CID 113445780
4-(3-fluoro-4-methylanilino)azepan-2-one
CID 63904631
4-[3-chloro-4-(dimethylamino)anilino]azepan-2-one
CID 63888509
4-(2-propan-2-ylanilino)azepan-2-one
CID 63903139
2,5-dichloro-4-methyl-N-(3-methylsulfonylcyclohexyl)aniline
CID 104726787
4-(3-chloro-5-fluoroanilino)azepan-2-one
CID 107364697
2,5-dichloro-N-(3-ethylcyclohexyl)-4-methylaniline
CID 104726174

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dichloro-4-methylanilino)azepan-2-one?
The IUPAC name of 4-(2,5-dichloro-4-methylanilino)azepan-2-one (CID 113445818) is 4-(2,5-dichloro-4-methylanilino)azepan-2-one.
What is the SMILES notation for 4-(2,5-dichloro-4-methylanilino)azepan-2-one?
The canonical SMILES for 4-(2,5-dichloro-4-methylanilino)azepan-2-one is Cc1cc(Cl)c(NC2CCCNC(=O)C2)cc1Cl.
What is the InChIKey of 4-(2,5-dichloro-4-methylanilino)azepan-2-one?
The InChIKey is PUFBDKJPPVTXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O/c1-8-5-11(15)12(7-10(8)14)17-9-3-2-4-16-13(18)6-9/h5,7,9,17H,2-4,6H2,1H3,(H,16,18).
What are the key properties of 4-(2,5-dichloro-4-methylanilino)azepan-2-one?
4-(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 4-(2,5-dichloro-4-methylanilino)azepan-2-one is sourced from PubChem (CID 113445818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).