[3-(1-acetyl-3-ethylazepan-3-yl)phenyl] acetate

C18H25NO3 — CID 154272613

IUPAC[3-(1-acetyl-3-ethylazepan-3-yl)phenyl] acetate
SMILESCCC1(c2cccc(OC(C)=O)c2)CCCCN(C(C)=O)C1
InChIInChI=1S/C18H25NO3/c1-4-18(10-5-6-11-19(13-18)14(2)20)16-8-7-9-17(12-16)22-15(3)21/h7-9,12H,4-6,10-11,13H2,1-3H3
InChIKeyFRCWDRPURTWQKR-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.29
Rot. Bonds3

About [3-(1-acetyl-3-ethylazepan-3-yl)phenyl] acetate

[3-(1-acetyl-3-ethylazepan-3-yl)phenyl] acetate (PubChem CID 154272613) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is [3-(1-acetyl-3-ethylazepan-3-yl)phenyl] acetate.

Molecular Properties

Compound Name[3-(1-acetyl-3-ethylazepan-3-yl)phenyl] acetate
PubChem CID154272613
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name[3-(1-acetyl-3-ethylazepan-3-yl)phenyl] acetate
SMILESCCC1(c2cccc(OC(C)=O)c2)CCCCN(C(C)=O)C1
InChIInChI=1S/C18H25NO3/c1-4-18(10-5-6-11-19(13-18)14(2)20)16-8-7-9-17(12-16)22-15(3)21/h7-9,12H,4-6,10-11,13H2,1-3H3
InChIKeyFRCWDRPURTWQKR-UHFFFAOYSA-N
XLogP3.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylamino]-3-methylbutanoate
CID 88985899
4-[[3-[(3S)-3-ethyl-1-methylazepan-3-yl]phenoxy]carbonylamino]benzoic acid;propanedioic acid
CID 57384167
[3-[1-(3-methoxyphenyl)cyclohexyl]phenyl] acetate
CID 20746508
2-[[4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-2-hydroxy-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 59571306
3-[3-ethyl-1-[8-[3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]octyl]azepan-3-yl]phenol
CID 74326941
3-[(3S)-3-ethyl-1-[10-[(3S)-3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]decyl]azepan-3-yl]phenol
CID 24827759
(2S)-2-[[4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonylbenzoyl]amino]-3-methylbutanoic acid
CID 59571323
2-[[(2R)-4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-4-oxo-2-phenylbutanoyl]amino]-3-methylbutanoic acid
CID 89014136
2-[[(Z)-4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-3-methoxy-4-oxobut-2-enoyl]amino]-3-methylbutanoic acid
CID 89014178
3-[3-ethyl-1-(2-piperidin-1-ylethyl)azepan-3-yl]phenol
CID 130244451
3-[(3R)-1-benzyl-3-ethylazepan-3-yl]phenol
CID 141358360
cyclohexa-2,5-diene-1,4-dione;3-(3-ethyl-1-methylazepan-3-yl)phenol
CID 68618319

Frequently Asked Questions

What is the IUPAC name of [3-(1-acetyl-3-ethylazepan-3-yl)phenyl] acetate?
The IUPAC name of [3-(1-acetyl-3-ethylazepan-3-yl)phenyl] acetate (CID 154272613) is [3-(1-acetyl-3-ethylazepan-3-yl)phenyl] acetate.
What is the SMILES notation for [3-(1-acetyl-3-ethylazepan-3-yl)phenyl] acetate?
The canonical SMILES for [3-(1-acetyl-3-ethylazepan-3-yl)phenyl] acetate is CCC1(c2cccc(OC(C)=O)c2)CCCCN(C(C)=O)C1.
What is the InChIKey of [3-(1-acetyl-3-ethylazepan-3-yl)phenyl] acetate?
The InChIKey is FRCWDRPURTWQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-4-18(10-5-6-11-19(13-18)14(2)20)16-8-7-9-17(12-16)22-15(3)21/h7-9,12H,4-6,10-11,13H2,1-3H3.
What are the key properties of [3-(1-acetyl-3-ethylazepan-3-yl)phenyl] acetate?
[3-(1-acetyl-3-ethylazepan-3-yl)phenyl] acetate has a molecular weight of 303.40 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-acetyl-3-ethylazepan-3-yl)phenyl] acetate is sourced from PubChem (CID 154272613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).