[2-[ethyl(methyl)amino]-2-oxoethyl] 2,4-diaminobenzoate

C12H17N3O3 — CID 61321408

IUPAC[2-[ethyl(methyl)amino]-2-oxoethyl] 2,4-diaminobenzoate
SMILESCCN(C)C(=O)COC(=O)c1ccc(N)cc1N
InChIInChI=1S/C12H17N3O3/c1-3-15(2)11(16)7-18-12(17)9-5-4-8(13)6-10(9)14/h4-6H,3,7,13-14H2,1-2H3
InChIKeyPAHIXZZZKVPROQ-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.49
Rot. Bonds4

About [2-[ethyl(methyl)amino]-2-oxoethyl] 2,4-diaminobenzoate

[2-[ethyl(methyl)amino]-2-oxoethyl] 2,4-diaminobenzoate (PubChem CID 61321408) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is [2-[ethyl(methyl)amino]-2-oxoethyl] 2,4-diaminobenzoate.

Molecular Properties

Compound Name[2-[ethyl(methyl)amino]-2-oxoethyl] 2,4-diaminobenzoate
PubChem CID61321408
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name[2-[ethyl(methyl)amino]-2-oxoethyl] 2,4-diaminobenzoate
SMILESCCN(C)C(=O)COC(=O)c1ccc(N)cc1N
InChIInChI=1S/C12H17N3O3/c1-3-15(2)11(16)7-18-12(17)9-5-4-8(13)6-10(9)14/h4-6H,3,7,13-14H2,1-2H3
InChIKeyPAHIXZZZKVPROQ-UHFFFAOYSA-N
XLogP0.49
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzoic acid
CID 106954840
[2-[ethyl(methyl)amino]-2-oxoethyl] 3-amino-4-methylbenzoate
CID 61320671
[2-oxo-2-(propan-2-ylamino)ethyl] 2,4-diaminobenzoate
CID 61322545
[2-(diethylamino)-2-oxoethyl] 5-amino-2-fluorobenzoate
CID 61317153
2-(4-amino-2-chlorophenoxy)-N-ethyl-N-methylacetamide
CID 43309382
1-ethoxypropan-2-yl 2,4-diaminobenzoate
CID 103489471
(3-amino-2-methyl-3-oxopropyl) 2,4-diaminobenzoate
CID 61321218
(5-ethylthiophen-2-yl)methyl 2,4-diaminobenzoate
CID 61322167
3-chloropropyl 2,4-diaminobenzoate
CID 19862798
(2-ethoxy-2-oxoethyl) 2-amino-4-chlorobenzoate
CID 60642858
ethyl 2-acetyl-4-aminobenzoate
CID 70477143
2,4-diamino-N-methyl-N-pentan-3-ylbenzamide
CID 61093478

Frequently Asked Questions

What is the IUPAC name of [2-[ethyl(methyl)amino]-2-oxoethyl] 2,4-diaminobenzoate?
The IUPAC name of [2-[ethyl(methyl)amino]-2-oxoethyl] 2,4-diaminobenzoate (CID 61321408) is [2-[ethyl(methyl)amino]-2-oxoethyl] 2,4-diaminobenzoate.
What is the SMILES notation for [2-[ethyl(methyl)amino]-2-oxoethyl] 2,4-diaminobenzoate?
The canonical SMILES for [2-[ethyl(methyl)amino]-2-oxoethyl] 2,4-diaminobenzoate is CCN(C)C(=O)COC(=O)c1ccc(N)cc1N.
What is the InChIKey of [2-[ethyl(methyl)amino]-2-oxoethyl] 2,4-diaminobenzoate?
The InChIKey is PAHIXZZZKVPROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-3-15(2)11(16)7-18-12(17)9-5-4-8(13)6-10(9)14/h4-6H,3,7,13-14H2,1-2H3.
What are the key properties of [2-[ethyl(methyl)amino]-2-oxoethyl] 2,4-diaminobenzoate?
[2-[ethyl(methyl)amino]-2-oxoethyl] 2,4-diaminobenzoate has a molecular weight of 251.29 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl(methyl)amino]-2-oxoethyl] 2,4-diaminobenzoate is sourced from PubChem (CID 61321408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).