1-(azepan-1-yl)-2-(2-bromo-4-tert-butylphenoxy)ethanone

C18H26BrNO2 — CID 2202481

IUPAC1-(azepan-1-yl)-2-(2-bromo-4-tert-butylphenoxy)ethanone
SMILESCC(C)(C)c1ccc(OCC(=O)N2CCCCCC2)c(Br)c1
InChIInChI=1S/C18H26BrNO2/c1-18(2,3)14-8-9-16(15(19)12-14)22-13-17(21)20-10-6-4-5-7-11-20/h8-9,12H,4-7,10-11,13H2,1-3H3
InChIKeyRXBLQAYKROWDQL-UHFFFAOYSA-N
MW368.32 g/mol
LogP4.53
Rot. Bonds3

About 1-(azepan-1-yl)-2-(2-bromo-4-tert-butylphenoxy)ethanone

1-(azepan-1-yl)-2-(2-bromo-4-tert-butylphenoxy)ethanone (PubChem CID 2202481) has the molecular formula C18H26BrNO2 and a molecular weight of 368.32 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(2-bromo-4-tert-butylphenoxy)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(2-bromo-4-tert-butylphenoxy)ethanone
PubChem CID2202481
Molecular FormulaC18H26BrNO2
Molecular Weight368.32 g/mol
Exact Mass367.11
IUPAC Name1-(azepan-1-yl)-2-(2-bromo-4-tert-butylphenoxy)ethanone
SMILESCC(C)(C)c1ccc(OCC(=O)N2CCCCCC2)c(Br)c1
InChIInChI=1S/C18H26BrNO2/c1-18(2,3)14-8-9-16(15(19)12-14)22-13-17(21)20-10-6-4-5-7-11-20/h8-9,12H,4-7,10-11,13H2,1-3H3
InChIKeyRXBLQAYKROWDQL-UHFFFAOYSA-N
XLogP4.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-bromo-4-isopropylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
CID 1319582
2-(2-Bromo-4-methylphenoxy)-1-(piperidin-1-yl)ethanone
CID 795328
2-(2-Bromo-4-methylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 868012
2-(2-Bromo-4-tert-butylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 1291479
1-[(2-Bromo-4-isopropylphenoxy)acetyl]-4-methylpiperazine
CID 1318258
1-(1-Azepanyl)-2-(2-bromo-4-propan-2-ylphenoxy)ethanone
CID 1319018
2-(2-bromo-4-ethylphenoxy)-N-[2-(dimethylamino)ethyl]acetamide
CID 1815678
1-(Azepan-1-yl)-2-(4-bromo-2-methylphenoxy)ethanone
CID 803031
2-(2-bromo-4-ethylphenoxy)-N-cyclohexylacetamide
CID 832638
2-(2-bromo-4-ethylphenoxy)-N,N-dimethylacetamide
CID 894150
2-(2-bromo-4-ethylphenoxy)-N-(2-cyanoethyl)-N-methylacetamide
CID 2215688
2-[2-Bromo-4-(propan-2-yl)phenoxy]-1-(4-methylpiperidin-1-yl)ethan-1-one
CID 8073620

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(2-bromo-4-tert-butylphenoxy)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(2-bromo-4-tert-butylphenoxy)ethanone (CID 2202481) is 1-(azepan-1-yl)-2-(2-bromo-4-tert-butylphenoxy)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(2-bromo-4-tert-butylphenoxy)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(2-bromo-4-tert-butylphenoxy)ethanone is CC(C)(C)c1ccc(OCC(=O)N2CCCCCC2)c(Br)c1.
What is the InChIKey of 1-(azepan-1-yl)-2-(2-bromo-4-tert-butylphenoxy)ethanone?
The InChIKey is RXBLQAYKROWDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrNO2/c1-18(2,3)14-8-9-16(15(19)12-14)22-13-17(21)20-10-6-4-5-7-11-20/h8-9,12H,4-7,10-11,13H2,1-3H3.
What are the key properties of 1-(azepan-1-yl)-2-(2-bromo-4-tert-butylphenoxy)ethanone?
1-(azepan-1-yl)-2-(2-bromo-4-tert-butylphenoxy)ethanone has a molecular weight of 368.32 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(2-bromo-4-tert-butylphenoxy)ethanone is sourced from PubChem (CID 2202481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).