1-(azepan-1-yl)-2-(3-bromo-2-methylanilino)ethanone

C15H21BrN2O — CID 103721440

IUPAC1-(azepan-1-yl)-2-(3-bromo-2-methylanilino)ethanone
SMILESCc1c(Br)cccc1NCC(=O)N1CCCCCC1
InChIInChI=1S/C15H21BrN2O/c1-12-13(16)7-6-8-14(12)17-11-15(19)18-9-4-2-3-5-10-18/h6-8,17H,2-5,9-11H2,1H3
InChIKeyMXWFCGCQNBQTCC-UHFFFAOYSA-N
MW325.25 g/mol
LogP3.57
Rot. Bonds3

About 1-(azepan-1-yl)-2-(3-bromo-2-methylanilino)ethanone

1-(azepan-1-yl)-2-(3-bromo-2-methylanilino)ethanone (PubChem CID 103721440) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(3-bromo-2-methylanilino)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(3-bromo-2-methylanilino)ethanone
PubChem CID103721440
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC Name1-(azepan-1-yl)-2-(3-bromo-2-methylanilino)ethanone
SMILESCc1c(Br)cccc1NCC(=O)N1CCCCCC1
InChIInChI=1S/C15H21BrN2O/c1-12-13(16)7-6-8-14(12)17-11-15(19)18-9-4-2-3-5-10-18/h6-8,17H,2-5,9-11H2,1H3
InChIKeyMXWFCGCQNBQTCC-UHFFFAOYSA-N
XLogP3.57
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-bromo-5-methylanilino)-1-pyrrolidin-1-ylethanone
CID 82713605
2-(naphthalen-1-ylamino)-1-piperidin-1-ylethanone
CID 28568569
1-(azepan-1-yl)-2-(4-bromo-2-methylanilino)ethanone
CID 28572456
2-(2-tert-butylanilino)-1-piperidin-1-ylethanone
CID 60685891
1-(azepan-1-yl)-2-[2-(dimethylamino)anilino]ethanone
CID 106759777
2-(5-bromo-2-methylanilino)-1-pyrrolidin-1-ylethanone
CID 43806024
1-(azepan-1-yl)-2-(5-bromo-4-fluoro-2-methylanilino)ethanone
CID 103238791
1-piperidin-1-yl-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)ethanone
CID 28573004
2-(2-bromo-4-fluoroanilino)-1-piperidin-1-ylethanone
CID 28939346
2-(2-bromo-4-chloroanilino)-1-piperidin-1-ylethanone
CID 80979229
3-(2,3-dimethylanilino)-1-piperidin-1-ylpropan-1-one
CID 109013836
2-(3-chloro-2-methylanilino)-1-(4-ethylpiperazin-1-yl)ethanone
CID 108995630

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(3-bromo-2-methylanilino)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(3-bromo-2-methylanilino)ethanone (CID 103721440) is 1-(azepan-1-yl)-2-(3-bromo-2-methylanilino)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(3-bromo-2-methylanilino)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(3-bromo-2-methylanilino)ethanone is Cc1c(Br)cccc1NCC(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(3-bromo-2-methylanilino)ethanone?
The InChIKey is MXWFCGCQNBQTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O/c1-12-13(16)7-6-8-14(12)17-11-15(19)18-9-4-2-3-5-10-18/h6-8,17H,2-5,9-11H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-(3-bromo-2-methylanilino)ethanone?
1-(azepan-1-yl)-2-(3-bromo-2-methylanilino)ethanone has a molecular weight of 325.25 g/mol, XLogP of 3.57, 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-bromo-2-methylanilino)ethanone is sourced from PubChem (CID 103721440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).