ethyl 2-(2-ethylazepan-1-yl)-2-phenylacetate

C18H27NO2 — CID 106677138

IUPACethyl 2-(2-ethylazepan-1-yl)-2-phenylacetate
SMILESCCOC(=O)C(c1ccccc1)N1CCCCCC1CC
InChIInChI=1S/C18H27NO2/c1-3-16-13-9-6-10-14-19(16)17(18(20)21-4-2)15-11-7-5-8-12-15/h5,7-8,11-12,16-17H,3-4,6,9-10,13-14H2,1-2H3
InChIKeyYBWIDLODSAZHHA-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.95
Rot. Bonds5

About ethyl 2-(2-ethylazepan-1-yl)-2-phenylacetate

ethyl 2-(2-ethylazepan-1-yl)-2-phenylacetate (PubChem CID 106677138) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is ethyl 2-(2-ethylazepan-1-yl)-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-(2-ethylazepan-1-yl)-2-phenylacetate
PubChem CID106677138
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Nameethyl 2-(2-ethylazepan-1-yl)-2-phenylacetate
SMILESCCOC(=O)C(c1ccccc1)N1CCCCCC1CC
InChIInChI=1S/C18H27NO2/c1-3-16-13-9-6-10-14-19(16)17(18(20)21-4-2)15-11-7-5-8-12-15/h5,7-8,11-12,16-17H,3-4,6,9-10,13-14H2,1-2H3
InChIKeyYBWIDLODSAZHHA-UHFFFAOYSA-N
XLogP3.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methylamino 2-[2-(hydroxymethyl)piperidin-1-yl]-2-phenylacetate
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2-(2-ethylpiperidin-1-yl)-2-phenylethanamine
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ethyl 2-phenyl-2-(4-propan-2-ylpiperidin-1-yl)acetate
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3-(2-ethylpyrrolidin-1-yl)-3-phenylpropanoic acid
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propyl (2S)-2-phenyl-2-piperidin-1-ylacetate
CID 97355368
(2R)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylacetic acid
CID 11172721
ethyl (2S)-2-[(2S)-2-hydroxy-2-phenylethyl]piperidine-1-carboxylate
CID 11087069
2-(2-ethylpiperidin-1-yl)-2-(2-methylphenyl)ethanethioamide
CID 84748809
2-(2-ethylpiperidin-1-yl)-2-(4-fluoro-3-methylphenyl)acetic acid
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2-(2-ethylazepan-1-yl)butanamide
CID 104691437

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethylazepan-1-yl)-2-phenylacetate?
The IUPAC name of ethyl 2-(2-ethylazepan-1-yl)-2-phenylacetate (CID 106677138) is ethyl 2-(2-ethylazepan-1-yl)-2-phenylacetate.
What is the SMILES notation for ethyl 2-(2-ethylazepan-1-yl)-2-phenylacetate?
The canonical SMILES for ethyl 2-(2-ethylazepan-1-yl)-2-phenylacetate is CCOC(=O)C(c1ccccc1)N1CCCCCC1CC.
What is the InChIKey of ethyl 2-(2-ethylazepan-1-yl)-2-phenylacetate?
The InChIKey is YBWIDLODSAZHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-3-16-13-9-6-10-14-19(16)17(18(20)21-4-2)15-11-7-5-8-12-15/h5,7-8,11-12,16-17H,3-4,6,9-10,13-14H2,1-2H3.
What are the key properties of ethyl 2-(2-ethylazepan-1-yl)-2-phenylacetate?
ethyl 2-(2-ethylazepan-1-yl)-2-phenylacetate has a molecular weight of 289.42 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethylazepan-1-yl)-2-phenylacetate is sourced from PubChem (CID 106677138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).