3-(4-bromo-2-ethylanilino)azepan-2-one

C14H19BrN2O — CID 81292544

IUPAC3-(4-bromo-2-ethylanilino)azepan-2-one
SMILESCCc1cc(Br)ccc1NC1CCCCNC1=O
InChIInChI=1S/C14H19BrN2O/c1-2-10-9-11(15)6-7-12(10)17-13-5-3-4-8-16-14(13)18/h6-7,9,13,17H,2-5,8H2,1H3,(H,16,18)
InChIKeyFQBIWFHEQUBGSA-UHFFFAOYSA-N
MW311.22 g/mol
LogP3.09
Rot. Bonds3

About 3-(4-bromo-2-ethylanilino)azepan-2-one

3-(4-bromo-2-ethylanilino)azepan-2-one (PubChem CID 81292544) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is 3-(4-bromo-2-ethylanilino)azepan-2-one.

Molecular Properties

Compound Name3-(4-bromo-2-ethylanilino)azepan-2-one
PubChem CID81292544
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name3-(4-bromo-2-ethylanilino)azepan-2-one
SMILESCCc1cc(Br)ccc1NC1CCCCNC1=O
InChIInChI=1S/C14H19BrN2O/c1-2-10-9-11(15)6-7-12(10)17-13-5-3-4-8-16-14(13)18/h6-7,9,13,17H,2-5,8H2,1H3,(H,16,18)
InChIKeyFQBIWFHEQUBGSA-UHFFFAOYSA-N
XLogP3.09
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-bromo-2-iodoanilino)azepan-2-one
CID 114260319
4-bromo-N-cyclopentyl-2-ethylaniline
CID 81292169
3-[5-bromo-2-(trifluoromethyl)anilino]piperidin-2-one
CID 107286185
3-[(5-bromo-2-fluorophenyl)methylamino]azepan-2-one;hydrochloride
CID 47185904
(3S)-3-[(5-bromo-2-methoxyphenyl)methylamino]azepan-2-one
CID 93263397
3-[(4-bromo-2-fluorophenyl)methylamino]azepan-2-one
CID 43688042
3-[(5-bromo-2-methoxyphenyl)methylamino]piperidin-2-one
CID 62094837
3-[4-(4-bromophenoxy)anilino]azepan-2-one
CID 42891571
N-(4-bromo-2-ethylphenyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690368
N-(4-bromo-2-ethylphenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 81292486
3-(2-iodoanilino)azepan-2-one
CID 43124817
3-[[(1S)-1-(4-bromophenyl)ethyl]amino]azepan-2-one
CID 81360127

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-ethylanilino)azepan-2-one?
The IUPAC name of 3-(4-bromo-2-ethylanilino)azepan-2-one (CID 81292544) is 3-(4-bromo-2-ethylanilino)azepan-2-one.
What is the SMILES notation for 3-(4-bromo-2-ethylanilino)azepan-2-one?
The canonical SMILES for 3-(4-bromo-2-ethylanilino)azepan-2-one is CCc1cc(Br)ccc1NC1CCCCNC1=O.
What is the InChIKey of 3-(4-bromo-2-ethylanilino)azepan-2-one?
The InChIKey is FQBIWFHEQUBGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-2-10-9-11(15)6-7-12(10)17-13-5-3-4-8-16-14(13)18/h6-7,9,13,17H,2-5,8H2,1H3,(H,16,18).
What are the key properties of 3-(4-bromo-2-ethylanilino)azepan-2-one?
3-(4-bromo-2-ethylanilino)azepan-2-one has a molecular weight of 311.22 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-ethylanilino)azepan-2-one is sourced from PubChem (CID 81292544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).