[2-(tert-butylamino)-2-oxoethyl] 2-(2-phenoxyethoxy)benzoate

C21H25NO5 — CID 2595737

IUPAC[2-(tert-butylamino)-2-oxoethyl] 2-(2-phenoxyethoxy)benzoate
SMILESCC(C)(C)NC(=O)COC(=O)c1ccccc1OCCOc1ccccc1
InChIInChI=1S/C21H25NO5/c1-21(2,3)22-19(23)15-27-20(24)17-11-7-8-12-18(17)26-14-13-25-16-9-5-4-6-10-16/h4-12H,13-15H2,1-3H3,(H,22,23)
InChIKeyINAQGMWGRSMJQH-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.22
Rot. Bonds8

About [2-(tert-butylamino)-2-oxoethyl] 2-(2-phenoxyethoxy)benzoate

[2-(tert-butylamino)-2-oxoethyl] 2-(2-phenoxyethoxy)benzoate (PubChem CID 2595737) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] 2-(2-phenoxyethoxy)benzoate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] 2-(2-phenoxyethoxy)benzoate
PubChem CID2595737
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] 2-(2-phenoxyethoxy)benzoate
SMILESCC(C)(C)NC(=O)COC(=O)c1ccccc1OCCOc1ccccc1
InChIInChI=1S/C21H25NO5/c1-21(2,3)22-19(23)15-27-20(24)17-11-7-8-12-18(17)26-14-13-25-16-9-5-4-6-10-16/h4-12H,13-15H2,1-3H3,(H,22,23)
InChIKeyINAQGMWGRSMJQH-UHFFFAOYSA-N
XLogP3.22
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(tert-butylamino)-2-oxoethyl] 2-ethoxybenzoate
CID 2404850
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-phenoxyethoxy)benzoate
CID 2652492
[2-(2-methylpropylamino)-2-oxoethyl] 2-(2-phenoxyethoxy)benzoate
CID 2595744
[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(2-phenoxyethoxy)benzoate
CID 9492458
[2-(cycloheptylamino)-2-oxoethyl] 2-(2-phenoxyethoxy)benzoate
CID 4215187
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(2-phenoxyethoxy)benzoate
CID 28567581
N-[4-(tert-butylcarbamoyl)phenyl]-2-(2-phenoxyethoxy)benzamide
CID 17199542
(2-oxo-2-thiophen-2-ylethyl) 2-(2-phenoxyethoxy)benzoate
CID 2549435
(4-methoxycarbonylphenyl)methyl 2-(2-phenoxyethoxy)benzoate
CID 2379646
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(2-phenoxyethoxy)benzoate
CID 8921899
N'-(2-ethoxyacetyl)-2-(2-phenoxyethoxy)benzohydrazide
CID 17140922
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 55444223

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 2-(2-phenoxyethoxy)benzoate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 2-(2-phenoxyethoxy)benzoate (CID 2595737) is [2-(tert-butylamino)-2-oxoethyl] 2-(2-phenoxyethoxy)benzoate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] 2-(2-phenoxyethoxy)benzoate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] 2-(2-phenoxyethoxy)benzoate is CC(C)(C)NC(=O)COC(=O)c1ccccc1OCCOc1ccccc1.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] 2-(2-phenoxyethoxy)benzoate?
The InChIKey is INAQGMWGRSMJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-21(2,3)22-19(23)15-27-20(24)17-11-7-8-12-18(17)26-14-13-25-16-9-5-4-6-10-16/h4-12H,13-15H2,1-3H3,(H,22,23).
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] 2-(2-phenoxyethoxy)benzoate?
[2-(tert-butylamino)-2-oxoethyl] 2-(2-phenoxyethoxy)benzoate has a molecular weight of 371.43 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl] 2-(2-phenoxyethoxy)benzoate is sourced from PubChem (CID 2595737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).