[2-oxo-2-(propan-2-ylamino)ethyl] 3-amino-4-methylbenzoate

C13H18N2O3 — CID 60665621

IUPAC[2-oxo-2-(propan-2-ylamino)ethyl] 3-amino-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NC(C)C)cc1N
InChIInChI=1S/C13H18N2O3/c1-8(2)15-12(16)7-18-13(17)10-5-4-9(3)11(14)6-10/h4-6,8H,7,14H2,1-3H3,(H,15,16)
InChIKeyYIRQTXXBWQPWKU-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.26
Rot. Bonds4

About [2-oxo-2-(propan-2-ylamino)ethyl] 3-amino-4-methylbenzoate

[2-oxo-2-(propan-2-ylamino)ethyl] 3-amino-4-methylbenzoate (PubChem CID 60665621) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylamino)ethyl] 3-amino-4-methylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylamino)ethyl] 3-amino-4-methylbenzoate
PubChem CID60665621
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name[2-oxo-2-(propan-2-ylamino)ethyl] 3-amino-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NC(C)C)cc1N
InChIInChI=1S/C13H18N2O3/c1-8(2)15-12(16)7-18-13(17)10-5-4-9(3)11(14)6-10/h4-6,8H,7,14H2,1-3H3,(H,15,16)
InChIKeyYIRQTXXBWQPWKU-UHFFFAOYSA-N
XLogP1.26
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-oxo-3-(propan-2-ylamino)propyl] 3-amino-4-methylbenzoate
CID 62627716
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-amino-4-methylbenzoate
CID 9289552
[2-oxo-2-(propan-2-ylamino)ethyl] 5-amino-2,4-dimethylbenzoate
CID 104538497
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-amino-4-methylbenzoate
CID 9289524
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 2563385
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3-amino-4-methylbenzoate
CID 9289571
[2-oxo-2-(propan-2-ylamino)ethyl] 3-chlorobenzoate
CID 2503816
[2-oxo-2-(propan-2-ylamino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2556610
[2-oxo-2-(propan-2-ylamino)ethyl] 4-acetamidobenzoate
CID 7654146
ethane;methyl 3-amino-4-methylbenzoate
CID 142981906
methanamine;methyl 3-amino-4-methylbenzoate
CID 164531340
[2-(oxan-4-ylamino)-2-oxoethyl] 3-amino-4-methylbenzoate
CID 63098369

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 3-amino-4-methylbenzoate?
The IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 3-amino-4-methylbenzoate (CID 60665621) is [2-oxo-2-(propan-2-ylamino)ethyl] 3-amino-4-methylbenzoate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylamino)ethyl] 3-amino-4-methylbenzoate?
The canonical SMILES for [2-oxo-2-(propan-2-ylamino)ethyl] 3-amino-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)NC(C)C)cc1N.
What is the InChIKey of [2-oxo-2-(propan-2-ylamino)ethyl] 3-amino-4-methylbenzoate?
The InChIKey is YIRQTXXBWQPWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-8(2)15-12(16)7-18-13(17)10-5-4-9(3)11(14)6-10/h4-6,8H,7,14H2,1-3H3,(H,15,16).
What are the key properties of [2-oxo-2-(propan-2-ylamino)ethyl] 3-amino-4-methylbenzoate?
[2-oxo-2-(propan-2-ylamino)ethyl] 3-amino-4-methylbenzoate has a molecular weight of 250.30 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylamino)ethyl] 3-amino-4-methylbenzoate is sourced from PubChem (CID 60665621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).