methyl 2-[3-[acetyl(3-methoxypropyl)amino]propanoylamino]benzoate

C17H24N2O5 — CID 113117202

IUPACmethyl 2-[3-[acetyl(3-methoxypropyl)amino]propanoylamino]benzoate
SMILESCOCCCN(CCC(=O)Nc1ccccc1C(=O)OC)C(C)=O
InChIInChI=1S/C17H24N2O5/c1-13(20)19(10-6-12-23-2)11-9-16(21)18-15-8-5-4-7-14(15)17(22)24-3/h4-5,7-8H,6,9-12H2,1-3H3,(H,18,21)
InChIKeyYFBDSZHRRXWHDM-UHFFFAOYSA-N
MW336.39 g/mol
LogP1.69
Rot. Bonds9

About methyl 2-[3-[acetyl(3-methoxypropyl)amino]propanoylamino]benzoate

methyl 2-[3-[acetyl(3-methoxypropyl)amino]propanoylamino]benzoate (PubChem CID 113117202) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is methyl 2-[3-[acetyl(3-methoxypropyl)amino]propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-[acetyl(3-methoxypropyl)amino]propanoylamino]benzoate
PubChem CID113117202
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Namemethyl 2-[3-[acetyl(3-methoxypropyl)amino]propanoylamino]benzoate
SMILESCOCCCN(CCC(=O)Nc1ccccc1C(=O)OC)C(C)=O
InChIInChI=1S/C17H24N2O5/c1-13(20)19(10-6-12-23-2)11-9-16(21)18-15-8-5-4-7-14(15)17(22)24-3/h4-5,7-8H,6,9-12H2,1-3H3,(H,18,21)
InChIKeyYFBDSZHRRXWHDM-UHFFFAOYSA-N
XLogP1.69
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[acetyl(3-methoxypropyl)amino]-N-(2-ethylphenyl)propanamide
CID 113117158
methyl 2-[3-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]propanoylamino]benzoate
CID 113121431
methyl 2-[[2-[acetyl(butyl)amino]acetyl]amino]benzoate
CID 113158758
3-[acetyl(3-methoxypropyl)amino]-N-(2,6-diethylphenyl)propanamide
CID 113117165
3-[acetyl(3-methoxypropyl)amino]-N-(2,4-dichlorophenyl)propanamide
CID 113117231
3-[acetyl(2-methoxyethyl)amino]-N-(2-ethoxyphenyl)propanamide
CID 113117001
3-[acetyl(3-methoxypropyl)amino]-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 113117237
ethyl 2-[3-[acetyl(benzyl)amino]propanoylamino]benzoate
CID 113118359
methyl 2-(7-aminoheptanoylamino)benzoate
CID 43579295
3-[acetyl(3-methoxypropyl)amino]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 113117197
3-[acetyl(3-methoxypropyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 113117245
ethyl 2-[3-[acetyl-[(4-methylphenyl)methyl]amino]propanoylamino]benzoate
CID 113118881

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[acetyl(3-methoxypropyl)amino]propanoylamino]benzoate?
The IUPAC name of methyl 2-[3-[acetyl(3-methoxypropyl)amino]propanoylamino]benzoate (CID 113117202) is methyl 2-[3-[acetyl(3-methoxypropyl)amino]propanoylamino]benzoate.
What is the SMILES notation for methyl 2-[3-[acetyl(3-methoxypropyl)amino]propanoylamino]benzoate?
The canonical SMILES for methyl 2-[3-[acetyl(3-methoxypropyl)amino]propanoylamino]benzoate is COCCCN(CCC(=O)Nc1ccccc1C(=O)OC)C(C)=O.
What is the InChIKey of methyl 2-[3-[acetyl(3-methoxypropyl)amino]propanoylamino]benzoate?
The InChIKey is YFBDSZHRRXWHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-13(20)19(10-6-12-23-2)11-9-16(21)18-15-8-5-4-7-14(15)17(22)24-3/h4-5,7-8H,6,9-12H2,1-3H3,(H,18,21).
What are the key properties of methyl 2-[3-[acetyl(3-methoxypropyl)amino]propanoylamino]benzoate?
methyl 2-[3-[acetyl(3-methoxypropyl)amino]propanoylamino]benzoate has a molecular weight of 336.39 g/mol, XLogP of 1.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[acetyl(3-methoxypropyl)amino]propanoylamino]benzoate is sourced from PubChem (CID 113117202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).