[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate

C18H24ClNO4 — CID 55416889

IUPAC[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate
SMILESCc1cc(Cl)ccc1OCC(=O)OC(C)C(=O)N1CCCCCC1
InChIInChI=1S/C18H24ClNO4/c1-13-11-15(19)7-8-16(13)23-12-17(21)24-14(2)18(22)20-9-5-3-4-6-10-20/h7-8,11,14H,3-6,9-10,12H2,1-2H3
InChIKeyHWYCYCHLENDELK-UHFFFAOYSA-N
MW353.85 g/mol
LogP3.36
Rot. Bonds5

About [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate

[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate (PubChem CID 55416889) has the molecular formula C18H24ClNO4 and a molecular weight of 353.85 g/mol. Its IUPAC name is [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate.

Molecular Properties

Compound Name[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate
PubChem CID55416889
Molecular FormulaC18H24ClNO4
Molecular Weight353.85 g/mol
Exact Mass353.14
IUPAC Name[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate
SMILESCc1cc(Cl)ccc1OCC(=O)OC(C)C(=O)N1CCCCCC1
InChIInChI=1S/C18H24ClNO4/c1-13-11-15(19)7-8-16(13)23-12-17(21)24-14(2)18(22)20-9-5-3-4-6-10-20/h7-8,11,14H,3-6,9-10,12H2,1-2H3
InChIKeyHWYCYCHLENDELK-UHFFFAOYSA-N
XLogP3.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 55525851
[(2S)-1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 30171803
(2R)-2-(4-chloro-2-methylphenoxy)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 31868158
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 7779465
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 7779350
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 7814523
2-[2-(aminomethyl)-4-chlorophenoxy]-1-piperidin-1-ylpropan-1-one
CID 43324773
1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-one
CID 79396132
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
2-(4-chloro-2-methylphenoxy)-1-(3-hydroxypiperidin-1-yl)propan-1-one
CID 43390775
2-(4-chloro-2-methylphenoxy)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
CID 55340400
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 7843840

Frequently Asked Questions

What is the IUPAC name of [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate?
The IUPAC name of [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate (CID 55416889) is [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate.
What is the SMILES notation for [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate?
The canonical SMILES for [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate is Cc1cc(Cl)ccc1OCC(=O)OC(C)C(=O)N1CCCCCC1.
What is the InChIKey of [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate?
The InChIKey is HWYCYCHLENDELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO4/c1-13-11-15(19)7-8-16(13)23-12-17(21)24-14(2)18(22)20-9-5-3-4-6-10-20/h7-8,11,14H,3-6,9-10,12H2,1-2H3.
What are the key properties of [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate?
[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate has a molecular weight of 353.85 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate is sourced from PubChem (CID 55416889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).