methyl 3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate

C13H18N2O3 — CID 108992868

IUPACmethyl 3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate
SMILESCOC(=O)c1cccc(NCC(=O)NC(C)C)c1
InChIInChI=1S/C13H18N2O3/c1-9(2)15-12(16)8-14-11-6-4-5-10(7-11)13(17)18-3/h4-7,9,14H,8H2,1-3H3,(H,15,16)
InChIKeyLXSPOHMEYVPOBY-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.41
Rot. Bonds5

About methyl 3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate

methyl 3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate (PubChem CID 108992868) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is methyl 3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate
PubChem CID108992868
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namemethyl 3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate
SMILESCOC(=O)c1cccc(NCC(=O)NC(C)C)c1
InChIInChI=1S/C13H18N2O3/c1-9(2)15-12(16)8-14-11-6-4-5-10(7-11)13(17)18-3/h4-7,9,14H,8H2,1-3H3,(H,15,16)
InChIKeyLXSPOHMEYVPOBY-UHFFFAOYSA-N
XLogP1.41
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 3-[[2-(cyclopentylamino)-2-oxoethyl]amino]benzoate
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methyl 3-(2-oxobut-3-enylamino)benzoate
CID 66770331
N-butan-2-yl-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide
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2-(3-ethylanilino)-N-propan-2-ylacetamide
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dimethyl 5-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]benzene-1,3-dicarboxylate
CID 36585588
methyl 3-[[2-(4-carbamoylanilino)-2-oxoethyl]amino]benzoate
CID 36587024
methyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
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methyl 3-(2-phenylpropylamino)benzoate
CID 43321749
2-(3-iodoanilino)-N-propan-2-ylacetamide
CID 28829975
3-[[2-oxo-2-[3-(propanoylamino)anilino]ethyl]amino]-N-propan-2-ylbenzamide
CID 54833731

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate (CID 108992868) is methyl 3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate is COC(=O)c1cccc(NCC(=O)NC(C)C)c1.
What is the InChIKey of methyl 3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate?
The InChIKey is LXSPOHMEYVPOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9(2)15-12(16)8-14-11-6-4-5-10(7-11)13(17)18-3/h4-7,9,14H,8H2,1-3H3,(H,15,16).
What are the key properties of methyl 3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate?
methyl 3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate has a molecular weight of 250.30 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate is sourced from PubChem (CID 108992868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).