methyl 2-[3-acetamidopropanoyl(methyl)amino]benzoate

C14H18N2O4 — CID 43423098

IUPACmethyl 2-[3-acetamidopropanoyl(methyl)amino]benzoate
SMILESCOC(=O)c1ccccc1N(C)C(=O)CCNC(C)=O
InChIInChI=1S/C14H18N2O4/c1-10(17)15-9-8-13(18)16(2)12-7-5-4-6-11(12)14(19)20-3/h4-7H,8-9H2,1-3H3,(H,15,17)
InChIKeyFZTXSWNSXWTDAK-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.96
Rot. Bonds5

About methyl 2-[3-acetamidopropanoyl(methyl)amino]benzoate

methyl 2-[3-acetamidopropanoyl(methyl)amino]benzoate (PubChem CID 43423098) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is methyl 2-[3-acetamidopropanoyl(methyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-acetamidopropanoyl(methyl)amino]benzoate
PubChem CID43423098
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Namemethyl 2-[3-acetamidopropanoyl(methyl)amino]benzoate
SMILESCOC(=O)c1ccccc1N(C)C(=O)CCNC(C)=O
InChIInChI=1S/C14H18N2O4/c1-10(17)15-9-8-13(18)16(2)12-7-5-4-6-11(12)14(19)20-3/h4-7H,8-9H2,1-3H3,(H,15,17)
InChIKeyFZTXSWNSXWTDAK-UHFFFAOYSA-N
XLogP0.96
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 43409536
methyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate
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methyl 2-[methyl(3-oxododecanoyl)amino]benzoate
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CID 3249566
methyl 2-[4-(4-chlorophenyl)sulfanylbutanoyl-methylamino]benzoate
CID 112812111
methyl 2-[methyl(2-oxopropyl)amino]benzoate
CID 117029506
methyl 2-[methyl-(4-methylbenzoyl)amino]benzoate
CID 20787954
methyl 2-[(1,5-dimethylpyrrole-2-carbonyl)-methylamino]benzoate
CID 43423135
methyl 2-[2-bromopropanoyl(methyl)amino]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-acetamidopropanoyl(methyl)amino]benzoate?
The IUPAC name of methyl 2-[3-acetamidopropanoyl(methyl)amino]benzoate (CID 43423098) is methyl 2-[3-acetamidopropanoyl(methyl)amino]benzoate.
What is the SMILES notation for methyl 2-[3-acetamidopropanoyl(methyl)amino]benzoate?
The canonical SMILES for methyl 2-[3-acetamidopropanoyl(methyl)amino]benzoate is COC(=O)c1ccccc1N(C)C(=O)CCNC(C)=O.
What is the InChIKey of methyl 2-[3-acetamidopropanoyl(methyl)amino]benzoate?
The InChIKey is FZTXSWNSXWTDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-10(17)15-9-8-13(18)16(2)12-7-5-4-6-11(12)14(19)20-3/h4-7H,8-9H2,1-3H3,(H,15,17).
What are the key properties of methyl 2-[3-acetamidopropanoyl(methyl)amino]benzoate?
methyl 2-[3-acetamidopropanoyl(methyl)amino]benzoate has a molecular weight of 278.31 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-acetamidopropanoyl(methyl)amino]benzoate is sourced from PubChem (CID 43423098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).