3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethoxy]-N-methylbenzamide

C17H23N3O4 — CID 146084564

IUPAC3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethoxy]-N-methylbenzamide
SMILESCNC(=O)c1cccc(OCC(=O)N2CCCN(C(C)=O)CC2)c1
InChIInChI=1S/C17H23N3O4/c1-13(21)19-7-4-8-20(10-9-19)16(22)12-24-15-6-3-5-14(11-15)17(23)18-2/h3,5-6,11H,4,7-10,12H2,1-2H3,(H,18,23)
InChIKeyATELZRWXICMXAZ-UHFFFAOYSA-N
MW333.39 g/mol
LogP0.51
Rot. Bonds4

About 3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethoxy]-N-methylbenzamide

3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethoxy]-N-methylbenzamide (PubChem CID 146084564) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethoxy]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethoxy]-N-methylbenzamide
PubChem CID146084564
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethoxy]-N-methylbenzamide
SMILESCNC(=O)c1cccc(OCC(=O)N2CCCN(C(C)=O)CC2)c1
InChIInChI=1S/C17H23N3O4/c1-13(21)19-7-4-8-20(10-9-19)16(22)12-24-15-6-3-5-14(11-15)17(23)18-2/h3,5-6,11H,4,7-10,12H2,1-2H3,(H,18,23)
InChIKeyATELZRWXICMXAZ-UHFFFAOYSA-N
XLogP0.51
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoate
CID 112786434
[3-[4-(2-phenoxyacetyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543540
2-(3-acetylphenoxy)-1-(1,4-diazepan-1-yl)ethanone
CID 119417714
2-(3-acetylphenoxy)-1-morpholin-4-ylethanone
CID 685737
1-[4-[2-(3-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796496
1-[4-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethoxy]phenyl]propan-1-one
CID 134061611
2-(3-acetylphenoxy)-1-(4-aminopiperidin-1-yl)ethanone
CID 119376034
ethyl 4-[2-(3-carbamoylphenoxy)acetyl]piperazine-1-carboxylate
CID 51088119
3-(2-oxo-2-piperidin-1-ylethoxy)-N-(pyrazolo[1,5-a]pyridin-4-ylmethyl)benzamide
CID 138387286
2-[3-[(1R)-1-aminoethyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 30118492
2-(3-hydroxyphenoxy)-1-piperidin-1-ylethanone
CID 43143553
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-oxo-2-piperidin-1-ylethoxy)benzamide
CID 135098958

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethoxy]-N-methylbenzamide?
The IUPAC name of 3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethoxy]-N-methylbenzamide (CID 146084564) is 3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethoxy]-N-methylbenzamide.
What is the SMILES notation for 3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethoxy]-N-methylbenzamide?
The canonical SMILES for 3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethoxy]-N-methylbenzamide is CNC(=O)c1cccc(OCC(=O)N2CCCN(C(C)=O)CC2)c1.
What is the InChIKey of 3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethoxy]-N-methylbenzamide?
The InChIKey is ATELZRWXICMXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-13(21)19-7-4-8-20(10-9-19)16(22)12-24-15-6-3-5-14(11-15)17(23)18-2/h3,5-6,11H,4,7-10,12H2,1-2H3,(H,18,23).
What are the key properties of 3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethoxy]-N-methylbenzamide?
3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethoxy]-N-methylbenzamide has a molecular weight of 333.39 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethoxy]-N-methylbenzamide is sourced from PubChem (CID 146084564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).