[2-(tert-butylamino)-2-oxoethyl] 5-amino-2-(dimethylamino)benzoate

C15H23N3O3 — CID 61321626

IUPAC[2-(tert-butylamino)-2-oxoethyl] 5-amino-2-(dimethylamino)benzoate
SMILESCN(C)c1ccc(N)cc1C(=O)OCC(=O)NC(C)(C)C
InChIInChI=1S/C15H23N3O3/c1-15(2,3)17-13(19)9-21-14(20)11-8-10(16)6-7-12(11)18(4)5/h6-8H,9,16H2,1-5H3,(H,17,19)
InChIKeyJDEHWNFPBCSGRT-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.41
Rot. Bonds4

About [2-(tert-butylamino)-2-oxoethyl] 5-amino-2-(dimethylamino)benzoate

[2-(tert-butylamino)-2-oxoethyl] 5-amino-2-(dimethylamino)benzoate (PubChem CID 61321626) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] 5-amino-2-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] 5-amino-2-(dimethylamino)benzoate
PubChem CID61321626
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] 5-amino-2-(dimethylamino)benzoate
SMILESCN(C)c1ccc(N)cc1C(=O)OCC(=O)NC(C)(C)C
InChIInChI=1S/C15H23N3O3/c1-15(2,3)17-13(19)9-21-14(20)11-8-10(16)6-7-12(11)18(4)5/h6-8H,9,16H2,1-5H3,(H,17,19)
InChIKeyJDEHWNFPBCSGRT-UHFFFAOYSA-N
XLogP1.41
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methylpropylamino)-2-oxoethyl] 5-amino-2-(dimethylamino)benzoate
CID 61321624
5-amino-N-[2-(tert-butylamino)-2-oxoethyl]-2-(dimethylamino)benzamide
CID 115355819
2-fluoroethyl 5-amino-2-(dimethylamino)benzoate
CID 80695629
[2-[cyclopropyl(methyl)amino]-2-oxoethyl] 5-amino-2-(dimethylamino)benzoate
CID 61489001
benzyl 5-amino-2-(dimethylamino)benzoate
CID 61310016
octyl 5-amino-2-(dimethylamino)benzoate
CID 63446936
cyclobutylmethyl 5-amino-2-(dimethylamino)benzoate
CID 65459983
5-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-(dimethylamino)benzamide
CID 106095375
[2-(tert-butylamino)-2-oxoethyl] 4-amino-2,5-difluorobenzoate
CID 104700360
2-ethylhexyl 5-amino-2-(dimethylamino)benzoate
CID 63447147
[2-(tert-butylamino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 2520230
4-amino-2-[2-(tert-butylamino)-2-oxoethoxy]benzoic acid
CID 106954735

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 5-amino-2-(dimethylamino)benzoate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 5-amino-2-(dimethylamino)benzoate (CID 61321626) is [2-(tert-butylamino)-2-oxoethyl] 5-amino-2-(dimethylamino)benzoate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] 5-amino-2-(dimethylamino)benzoate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] 5-amino-2-(dimethylamino)benzoate is CN(C)c1ccc(N)cc1C(=O)OCC(=O)NC(C)(C)C.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] 5-amino-2-(dimethylamino)benzoate?
The InChIKey is JDEHWNFPBCSGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-15(2,3)17-13(19)9-21-14(20)11-8-10(16)6-7-12(11)18(4)5/h6-8H,9,16H2,1-5H3,(H,17,19).
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] 5-amino-2-(dimethylamino)benzoate?
[2-(tert-butylamino)-2-oxoethyl] 5-amino-2-(dimethylamino)benzoate has a molecular weight of 293.37 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl] 5-amino-2-(dimethylamino)benzoate is sourced from PubChem (CID 61321626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).