methyl 2-[acetyl-[2-(2-methylpropanoylamino)ethyl]amino]benzoate

C16H22N2O4 — CID 113061873

IUPACmethyl 2-[acetyl-[2-(2-methylpropanoylamino)ethyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N(CCNC(=O)C(C)C)C(C)=O
InChIInChI=1S/C16H22N2O4/c1-11(2)15(20)17-9-10-18(12(3)19)14-8-6-5-7-13(14)16(21)22-4/h5-8,11H,9-10H2,1-4H3,(H,17,20)
InChIKeyBLDXBFRDDVONBQ-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.60
Rot. Bonds6

About methyl 2-[acetyl-[2-(2-methylpropanoylamino)ethyl]amino]benzoate

methyl 2-[acetyl-[2-(2-methylpropanoylamino)ethyl]amino]benzoate (PubChem CID 113061873) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is methyl 2-[acetyl-[2-(2-methylpropanoylamino)ethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[acetyl-[2-(2-methylpropanoylamino)ethyl]amino]benzoate
PubChem CID113061873
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Namemethyl 2-[acetyl-[2-(2-methylpropanoylamino)ethyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N(CCNC(=O)C(C)C)C(C)=O
InChIInChI=1S/C16H22N2O4/c1-11(2)15(20)17-9-10-18(12(3)19)14-8-6-5-7-13(14)16(21)22-4/h5-8,11H,9-10H2,1-4H3,(H,17,20)
InChIKeyBLDXBFRDDVONBQ-UHFFFAOYSA-N
XLogP1.60
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-acetamidoethyl(acetyl)amino]benzoate
CID 113061870
methyl 2-[acetyl-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]amino]benzoate
CID 113061898
methyl 2-[acetyl-[2-[(4-fluorobenzoyl)amino]ethyl]amino]benzoate
CID 113061889
N-[2-(N-acetyl-2-bromoanilino)ethyl]-2-methylpropanamide
CID 113062718
methyl 2-[acetyl-[2-[(2-phenoxyacetyl)amino]ethyl]amino]benzoate
CID 113061902
methyl 2-[acetyl-[2-[[2-(3-methylphenyl)acetyl]amino]ethyl]amino]benzoate
CID 113061916
N-[2-(N-acetyl-2-ethoxyanilino)ethyl]-2-methylpropanamide
CID 113060736
methyl 2-[acetyl-[2-(3-phenoxypropanoylamino)ethyl]amino]benzoate
CID 113061903
methyl 2-[acetyl-[2-[(3-methoxybenzoyl)amino]ethyl]amino]benzoate
CID 113061891
methyl 2-[acetyl-[2-(3-methylbutylamino)-2-oxoethyl]amino]benzoate
CID 113176098
methyl 3-[acetyl-[2-(2-methylpropanoylamino)ethyl]amino]-4-chlorobenzoate
CID 113062086
methyl 2-[acetyl-[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl]amino]benzoate
CID 113176077

Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyl-[2-(2-methylpropanoylamino)ethyl]amino]benzoate?
The IUPAC name of methyl 2-[acetyl-[2-(2-methylpropanoylamino)ethyl]amino]benzoate (CID 113061873) is methyl 2-[acetyl-[2-(2-methylpropanoylamino)ethyl]amino]benzoate.
What is the SMILES notation for methyl 2-[acetyl-[2-(2-methylpropanoylamino)ethyl]amino]benzoate?
The canonical SMILES for methyl 2-[acetyl-[2-(2-methylpropanoylamino)ethyl]amino]benzoate is COC(=O)c1ccccc1N(CCNC(=O)C(C)C)C(C)=O.
What is the InChIKey of methyl 2-[acetyl-[2-(2-methylpropanoylamino)ethyl]amino]benzoate?
The InChIKey is BLDXBFRDDVONBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-11(2)15(20)17-9-10-18(12(3)19)14-8-6-5-7-13(14)16(21)22-4/h5-8,11H,9-10H2,1-4H3,(H,17,20).
What are the key properties of methyl 2-[acetyl-[2-(2-methylpropanoylamino)ethyl]amino]benzoate?
methyl 2-[acetyl-[2-(2-methylpropanoylamino)ethyl]amino]benzoate has a molecular weight of 306.36 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyl-[2-(2-methylpropanoylamino)ethyl]amino]benzoate is sourced from PubChem (CID 113061873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).