1-(azepan-1-yl)-2-(3-fluoro-5-methylanilino)ethanone

C15H21FN2O — CID 79055078

IUPAC1-(azepan-1-yl)-2-(3-fluoro-5-methylanilino)ethanone
SMILESCc1cc(F)cc(NCC(=O)N2CCCCCC2)c1
InChIInChI=1S/C15H21FN2O/c1-12-8-13(16)10-14(9-12)17-11-15(19)18-6-4-2-3-5-7-18/h8-10,17H,2-7,11H2,1H3
InChIKeyGNYNLMBEFVKPEQ-UHFFFAOYSA-N
MW264.34 g/mol
LogP2.95
Rot. Bonds3

About 1-(azepan-1-yl)-2-(3-fluoro-5-methylanilino)ethanone

1-(azepan-1-yl)-2-(3-fluoro-5-methylanilino)ethanone (PubChem CID 79055078) has the molecular formula C15H21FN2O and a molecular weight of 264.34 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(3-fluoro-5-methylanilino)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(3-fluoro-5-methylanilino)ethanone
PubChem CID79055078
Molecular FormulaC15H21FN2O
Molecular Weight264.34 g/mol
Exact Mass264.16
IUPAC Name1-(azepan-1-yl)-2-(3-fluoro-5-methylanilino)ethanone
SMILESCc1cc(F)cc(NCC(=O)N2CCCCCC2)c1
InChIInChI=1S/C15H21FN2O/c1-12-8-13(16)10-14(9-12)17-11-15(19)18-6-4-2-3-5-7-18/h8-10,17H,2-7,11H2,1H3
InChIKeyGNYNLMBEFVKPEQ-UHFFFAOYSA-N
XLogP2.95
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-fluoro-5-methylanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 79054916
1-[2-(3-fluoro-5-methylanilino)acetyl]piperidine-4-carboxylic acid
CID 103255963
1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylanilino)ethanone
CID 107573726
1-(4-acetylpiperazin-1-yl)-2-(3,5-dimethylanilino)ethanone
CID 108996155
2-(2-fluoro-4-methylanilino)-1-piperidin-1-ylethanone
CID 28826126
1-(azepan-1-yl)-2-(2,5-difluoro-4-methylanilino)ethanone
CID 103585764
1-(azepan-1-yl)-2-(5-bromo-4-fluoro-2-methylanilino)ethanone
CID 103238791
2-(3,5-dimethylanilino)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 109004433
2-(4-bromo-2,6-difluoroanilino)-1-piperidin-1-ylethanone
CID 65467650
2-(3-chloro-4-fluoroanilino)-1-piperidin-1-ylethanone
CID 39369835
2-(2-bromo-4-fluoroanilino)-1-piperidin-1-ylethanone
CID 28939346
1-piperidin-1-yl-2-(2,4,5-trifluoroanilino)ethanone
CID 55118306

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(3-fluoro-5-methylanilino)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(3-fluoro-5-methylanilino)ethanone (CID 79055078) is 1-(azepan-1-yl)-2-(3-fluoro-5-methylanilino)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(3-fluoro-5-methylanilino)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(3-fluoro-5-methylanilino)ethanone is Cc1cc(F)cc(NCC(=O)N2CCCCCC2)c1.
What is the InChIKey of 1-(azepan-1-yl)-2-(3-fluoro-5-methylanilino)ethanone?
The InChIKey is GNYNLMBEFVKPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O/c1-12-8-13(16)10-14(9-12)17-11-15(19)18-6-4-2-3-5-7-18/h8-10,17H,2-7,11H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-(3-fluoro-5-methylanilino)ethanone?
1-(azepan-1-yl)-2-(3-fluoro-5-methylanilino)ethanone has a molecular weight of 264.34 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(3-fluoro-5-methylanilino)ethanone is sourced from PubChem (CID 79055078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).