methyl 2-[[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]methyl]benzoate

C16H24N2O3 — CID 115905036

IUPACmethyl 2-[[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CNC(C)C(=O)NC(C)(C)C
InChIInChI=1S/C16H24N2O3/c1-11(14(19)18-16(2,3)4)17-10-12-8-6-7-9-13(12)15(20)21-5/h6-9,11,17H,10H2,1-5H3,(H,18,19)
InChIKeySZCWYODEEKEIBS-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.87
Rot. Bonds5

About methyl 2-[[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]methyl]benzoate

methyl 2-[[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]methyl]benzoate (PubChem CID 115905036) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is methyl 2-[[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]methyl]benzoate
PubChem CID115905036
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Namemethyl 2-[[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CNC(C)C(=O)NC(C)(C)C
InChIInChI=1S/C16H24N2O3/c1-11(14(19)18-16(2,3)4)17-10-12-8-6-7-9-13(12)15(20)21-5/h6-9,11,17H,10H2,1-5H3,(H,18,19)
InChIKeySZCWYODEEKEIBS-UHFFFAOYSA-N
XLogP1.87
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 2-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]benzoate
CID 43778098
methyl 2-[[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]benzoate
CID 61498557
methyl 2-[(1-phenylethylamino)methyl]benzoate
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methyl 2-[[[(1S)-1-phenylethyl]amino]methyl]benzoate
CID 81351010
methyl 2-[(4,4,4-trifluorobutan-2-ylamino)methyl]benzoate
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CID 62050441
methyl 2-[(5-methylhexan-2-ylamino)methyl]benzoate
CID 43767169
methyl 2-[[[(1S)-1-cyclohexylethyl]amino]methyl]benzoate
CID 81386969
methyl 2-[[1-(oxan-4-yl)ethylamino]methyl]benzoate
CID 103923703
methyl 2-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoate
CID 103952914
methyl 2-[(1-cyclohexylpropylamino)methyl]benzoate
CID 62406452
methyl 2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]benzoate
CID 103922980

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]methyl]benzoate?
The IUPAC name of methyl 2-[[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]methyl]benzoate (CID 115905036) is methyl 2-[[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]methyl]benzoate.
What is the SMILES notation for methyl 2-[[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]methyl]benzoate?
The canonical SMILES for methyl 2-[[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]methyl]benzoate is COC(=O)c1ccccc1CNC(C)C(=O)NC(C)(C)C.
What is the InChIKey of methyl 2-[[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]methyl]benzoate?
The InChIKey is SZCWYODEEKEIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-11(14(19)18-16(2,3)4)17-10-12-8-6-7-9-13(12)15(20)21-5/h6-9,11,17H,10H2,1-5H3,(H,18,19).
What are the key properties of methyl 2-[[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]methyl]benzoate?
methyl 2-[[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]methyl]benzoate has a molecular weight of 292.38 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]methyl]benzoate is sourced from PubChem (CID 115905036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).