[2-(2-methylpropylamino)-2-oxoethyl] 5-amino-2-(dimethylamino)benzoate

C15H23N3O3 — CID 61321624

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] 5-amino-2-(dimethylamino)benzoate
SMILESCC(C)CNC(=O)COC(=O)c1cc(N)ccc1N(C)C
InChIInChI=1S/C15H23N3O3/c1-10(2)8-17-14(19)9-21-15(20)12-7-11(16)5-6-13(12)18(3)4/h5-7,10H,8-9,16H2,1-4H3,(H,17,19)
InChIKeyNPAUSRHCUZFPKN-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.26
Rot. Bonds6

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

[2-(2-methylpropylamino)-2-oxoethyl] 5-amino-2-(dimethylamino)benzoate (PubChem CID 61321624) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] 5-amino-2-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] 5-amino-2-(dimethylamino)benzoate
PubChem CID61321624
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] 5-amino-2-(dimethylamino)benzoate
SMILESCC(C)CNC(=O)COC(=O)c1cc(N)ccc1N(C)C
InChIInChI=1S/C15H23N3O3/c1-10(2)8-17-14(19)9-21-15(20)12-7-11(16)5-6-13(12)18(3)4/h5-7,10H,8-9,16H2,1-4H3,(H,17,19)
InChIKeyNPAUSRHCUZFPKN-UHFFFAOYSA-N
XLogP1.26
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.26
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] 4-amino-2-chlorobenzoate
CID 61320883
[2-(tert-butylamino)-2-oxoethyl] 5-amino-2-(dimethylamino)benzoate
CID 61321626
bis[2-(2-methylpropylamino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 7775398
5-amino-2-(dimethylamino)-N-(2-methoxypropyl)benzamide
CID 102694296
2-fluoroethyl 5-amino-2-(dimethylamino)benzoate
CID 80695629
[1-oxo-1-(propylamino)propan-2-yl] 5-amino-2-(dimethylamino)benzoate
CID 61320669
2-(4-amino-N,2-dimethylanilino)-N-(2-methylpropyl)acetamide
CID 113408910
[2-[cyclopropyl(methyl)amino]-2-oxoethyl] 5-amino-2-(dimethylamino)benzoate
CID 61489001
benzyl 5-amino-2-(dimethylamino)benzoate
CID 61310016
[2-(2-methylpropylamino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7812083
[2-(2-methylpropylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990130
octyl 5-amino-2-(dimethylamino)benzoate
CID 63446936

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 5-amino-2-(dimethylamino)benzoate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 5-amino-2-(dimethylamino)benzoate (CID 61321624) is [2-(2-methylpropylamino)-2-oxoethyl] 5-amino-2-(dimethylamino)benzoate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] 5-amino-2-(dimethylamino)benzoate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] 5-amino-2-(dimethylamino)benzoate is CC(C)CNC(=O)COC(=O)c1cc(N)ccc1N(C)C.
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] 5-amino-2-(dimethylamino)benzoate?
The InChIKey is NPAUSRHCUZFPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-10(2)8-17-14(19)9-21-15(20)12-7-11(16)5-6-13(12)18(3)4/h5-7,10H,8-9,16H2,1-4H3,(H,17,19).
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] 5-amino-2-(dimethylamino)benzoate?
[2-(2-methylpropylamino)-2-oxoethyl] 5-amino-2-(dimethylamino)benzoate has a molecular weight of 293.37 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylamino)-2-oxoethyl] 5-amino-2-(dimethylamino)benzoate is sourced from PubChem (CID 61321624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).