methyl 4-[[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetyl]amino]methyl]benzoate

C16H23N3O4 — CID 8712059

IUPACmethyl 4-[[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CN(C)CC(=O)N(C)C)cc1
InChIInChI=1S/C16H23N3O4/c1-18(2)15(21)11-19(3)10-14(20)17-9-12-5-7-13(8-6-12)16(22)23-4/h5-8H,9-11H2,1-4H3,(H,17,20)
InChIKeyZYWLIUWVIFHFTJ-UHFFFAOYSA-N
MW321.38 g/mol
LogP0.11
Rot. Bonds7

About methyl 4-[[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetyl]amino]methyl]benzoate

methyl 4-[[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetyl]amino]methyl]benzoate (PubChem CID 8712059) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is methyl 4-[[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetyl]amino]methyl]benzoate
PubChem CID8712059
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Namemethyl 4-[[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CN(C)CC(=O)N(C)C)cc1
InChIInChI=1S/C16H23N3O4/c1-18(2)15(21)11-19(3)10-14(20)17-9-12-5-7-13(8-6-12)16(22)23-4/h5-8H,9-11H2,1-4H3,(H,17,20)
InChIKeyZYWLIUWVIFHFTJ-UHFFFAOYSA-N
XLogP0.11
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetyl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]benzoate
CID 43216141
methyl 4-[[[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]acetyl]amino]methyl]benzoate
CID 8584099
methyl 4-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]benzoate
CID 43214630
2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-[[3-(methoxymethyl)phenyl]methyl]acetamide
CID 87014098
methyl 4-[[[2-(propan-2-ylamino)acetyl]amino]methyl]benzoate
CID 60641043
methyl 4-[[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]amino]methyl]benzoate
CID 8801767
methyl 4-[(2,2-dimethylhydrazinyl)methyl]benzoate
CID 83006457
methyl 4-[[[2-(azepan-1-ium-1-yl)acetyl]amino]methyl]benzoate
CID 8896036
N-(benzylcarbamoyl)-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetamide
CID 18196365
methyl 4-[[2-(dimethylcarbamoylamino)ethylamino]methyl]benzoate
CID 83109550
methyl 4-[[[2-(2-methylphenyl)acetyl]amino]methyl]benzoate
CID 18189793
1-O-methyl 4-O-[2-[(4-methylphenyl)methylamino]-2-oxoethyl] benzene-1,4-dicarboxylate
CID 7296519

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetyl]amino]methyl]benzoate (CID 8712059) is methyl 4-[[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)CN(C)CC(=O)N(C)C)cc1.
What is the InChIKey of methyl 4-[[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetyl]amino]methyl]benzoate?
The InChIKey is ZYWLIUWVIFHFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-18(2)15(21)11-19(3)10-14(20)17-9-12-5-7-13(8-6-12)16(22)23-4/h5-8H,9-11H2,1-4H3,(H,17,20).
What are the key properties of methyl 4-[[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetyl]amino]methyl]benzoate?
methyl 4-[[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetyl]amino]methyl]benzoate has a molecular weight of 321.38 g/mol, XLogP of 0.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetyl]amino]methyl]benzoate is sourced from PubChem (CID 8712059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).