[2-(azepan-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate

C18H25NO3 — CID 23935201

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)OCC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C18H25NO3/c1-14(2)15-7-9-16(10-8-15)18(21)22-13-17(20)19-11-5-3-4-6-12-19/h7-10,14H,3-6,11-13H2,1-2H3
InChIKeyBOUUGOONDZHWEV-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.37
Rot. Bonds4

About [2-(azepan-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate

[2-(azepan-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate (PubChem CID 23935201) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate
PubChem CID23935201
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)OCC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C18H25NO3/c1-14(2)15-7-9-16(10-8-15)18(21)22-13-17(20)19-11-5-3-4-6-12-19/h7-10,14H,3-6,11-13H2,1-2H3
InChIKeyBOUUGOONDZHWEV-UHFFFAOYSA-N
XLogP3.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(azepan-1-yl)-2-oxoethyl] benzoate
CID 2357110
(2-oxo-2-pyrrolidin-1-ylethyl) 2-bromo-2-(4-propan-2-ylphenyl)acetate
CID 142162768
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-propan-2-ylbenzoate
CID 9019880
(2-oxo-2-pyrrolidin-1-ylethyl) 4-methylbenzoate;propane
CID 145271189
(2-oxo-2-pyrrolidin-1-ylethyl) 4-fluorobenzoate
CID 2371316
[2-(azepan-1-yl)-2-oxoethyl] 4-nitrobenzoate
CID 2428827
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 2553612
[2-(azepan-1-yl)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 134016562
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(methylsulfanylmethyl)benzoate
CID 84603123
(2-oxo-2-pyrrolidin-1-ylethyl) 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734839
[2-(azetidin-1-yl)-2-oxoethyl] 4-methylbenzoate;butane
CID 145271247
[2-(azepan-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2432654

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate (CID 23935201) is [2-(azepan-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate is CC(C)c1ccc(C(=O)OCC(=O)N2CCCCCC2)cc1.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate?
The InChIKey is BOUUGOONDZHWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-14(2)15-7-9-16(10-8-15)18(21)22-13-17(20)19-11-5-3-4-6-12-19/h7-10,14H,3-6,11-13H2,1-2H3.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate?
[2-(azepan-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate has a molecular weight of 303.40 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate is sourced from PubChem (CID 23935201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).