[2-(dimethylamino)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate

C22H27NO4 — CID 8815818

IUPAC[2-(dimethylamino)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate
SMILESCN(C)C(=O)COC(=O)c1ccc(COc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H27NO4/c1-22(2,3)18-10-12-19(13-11-18)26-14-16-6-8-17(9-7-16)21(25)27-15-20(24)23(4)5/h6-13H,14-15H2,1-5H3
InChIKeyFLVWPCZJMRXMCP-UHFFFAOYSA-N
MW369.46 g/mol
LogP3.81
Rot. Bonds6

About [2-(dimethylamino)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate

[2-(dimethylamino)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate (PubChem CID 8815818) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate
PubChem CID8815818
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name[2-(dimethylamino)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate
SMILESCN(C)C(=O)COC(=O)c1ccc(COc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H27NO4/c1-22(2,3)18-10-12-19(13-11-18)26-14-16-6-8-17(9-7-16)21(25)27-15-20(24)23(4)5/h6-13H,14-15H2,1-5H3
InChIKeyFLVWPCZJMRXMCP-UHFFFAOYSA-N
XLogP3.81
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate
CID 7841024
[2-(diethylamino)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 55308373
[2-(diethylamino)-2-oxoethyl] 4-phenylmethoxybenzoate
CID 55307289
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 8809632
[2-(dimethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7625862
ethyl 4-[(4-aminophenoxy)methyl]benzoate
CID 39109130
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate
CID 23908196
(4-tert-butylphenyl)methyl 4-methylbenzoate
CID 926039
(4-tert-butylphenyl)methyl 4-carbamoylbenzoate
CID 30799344
2-[4-[(4-tert-butylphenoxy)methyl]phenyl]acetic acid
CID 20985349
2-[4-[(4-tert-butylphenyl)methoxy]phenyl]acetic acid
CID 45398570
[2-(dimethylamino)-2-oxoethyl] 4-fluorobenzoate
CID 2115637

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate (CID 8815818) is [2-(dimethylamino)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate is CN(C)C(=O)COC(=O)c1ccc(COc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate?
The InChIKey is FLVWPCZJMRXMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-22(2,3)18-10-12-19(13-11-18)26-14-16-6-8-17(9-7-16)21(25)27-15-20(24)23(4)5/h6-13H,14-15H2,1-5H3.
What are the key properties of [2-(dimethylamino)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate?
[2-(dimethylamino)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate has a molecular weight of 369.46 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate is sourced from PubChem (CID 8815818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).