2-[2-(azepan-1-yl)-2-oxoethoxy]-N-[(3-bromophenyl)methyl]acetamide

C17H23BrN2O3 — CID 4242974

IUPAC2-[2-(azepan-1-yl)-2-oxoethoxy]-N-[(3-bromophenyl)methyl]acetamide
SMILESO=C(COCC(=O)N1CCCCCC1)NCc1cccc(Br)c1
InChIInChI=1S/C17H23BrN2O3/c18-15-7-5-6-14(10-15)11-19-16(21)12-23-13-17(22)20-8-3-1-2-4-9-20/h5-7,10H,1-4,8-9,11-13H2,(H,19,21)
InChIKeyYKLDSMLNZJWXMU-UHFFFAOYSA-N
MW383.29 g/mol
LogP2.48
Rot. Bonds6

About 2-[2-(azepan-1-yl)-2-oxoethoxy]-N-[(3-bromophenyl)methyl]acetamide

2-[2-(azepan-1-yl)-2-oxoethoxy]-N-[(3-bromophenyl)methyl]acetamide (PubChem CID 4242974) has the molecular formula C17H23BrN2O3 and a molecular weight of 383.29 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)-2-oxoethoxy]-N-[(3-bromophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)-2-oxoethoxy]-N-[(3-bromophenyl)methyl]acetamide
PubChem CID4242974
Molecular FormulaC17H23BrN2O3
Molecular Weight383.29 g/mol
Exact Mass382.09
IUPAC Name2-[2-(azepan-1-yl)-2-oxoethoxy]-N-[(3-bromophenyl)methyl]acetamide
SMILESO=C(COCC(=O)N1CCCCCC1)NCc1cccc(Br)c1
InChIInChI=1S/C17H23BrN2O3/c18-15-7-5-6-14(10-15)11-19-16(21)12-23-13-17(22)20-8-3-1-2-4-9-20/h5-7,10H,1-4,8-9,11-13H2,(H,19,21)
InChIKeyYKLDSMLNZJWXMU-UHFFFAOYSA-N
XLogP2.48
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethoxy]-N-[(3-bromophenyl)methyl]acetamide?
The IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethoxy]-N-[(3-bromophenyl)methyl]acetamide (CID 4242974) is 2-[2-(azepan-1-yl)-2-oxoethoxy]-N-[(3-bromophenyl)methyl]acetamide.
What is the SMILES notation for 2-[2-(azepan-1-yl)-2-oxoethoxy]-N-[(3-bromophenyl)methyl]acetamide?
The canonical SMILES for 2-[2-(azepan-1-yl)-2-oxoethoxy]-N-[(3-bromophenyl)methyl]acetamide is O=C(COCC(=O)N1CCCCCC1)NCc1cccc(Br)c1.
What is the InChIKey of 2-[2-(azepan-1-yl)-2-oxoethoxy]-N-[(3-bromophenyl)methyl]acetamide?
The InChIKey is YKLDSMLNZJWXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O3/c18-15-7-5-6-14(10-15)11-19-16(21)12-23-13-17(22)20-8-3-1-2-4-9-20/h5-7,10H,1-4,8-9,11-13H2,(H,19,21).
What are the key properties of 2-[2-(azepan-1-yl)-2-oxoethoxy]-N-[(3-bromophenyl)methyl]acetamide?
2-[2-(azepan-1-yl)-2-oxoethoxy]-N-[(3-bromophenyl)methyl]acetamide has a molecular weight of 383.29 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)-2-oxoethoxy]-N-[(3-bromophenyl)methyl]acetamide is sourced from PubChem (CID 4242974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).