ethyl 4-[3-[acetyl(butyl)amino]propanoylamino]benzoate

C18H26N2O4 — CID 113115882

IUPACethyl 4-[3-[acetyl(butyl)amino]propanoylamino]benzoate
SMILESCCCCN(CCC(=O)Nc1ccc(C(=O)OCC)cc1)C(C)=O
InChIInChI=1S/C18H26N2O4/c1-4-6-12-20(14(3)21)13-11-17(22)19-16-9-7-15(8-10-16)18(23)24-5-2/h7-10H,4-6,11-13H2,1-3H3,(H,19,22)
InChIKeyFQBBBQNVOLAULA-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.84
Rot. Bonds9

About ethyl 4-[3-[acetyl(butyl)amino]propanoylamino]benzoate

ethyl 4-[3-[acetyl(butyl)amino]propanoylamino]benzoate (PubChem CID 113115882) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is ethyl 4-[3-[acetyl(butyl)amino]propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[acetyl(butyl)amino]propanoylamino]benzoate
PubChem CID113115882
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Nameethyl 4-[3-[acetyl(butyl)amino]propanoylamino]benzoate
SMILESCCCCN(CCC(=O)Nc1ccc(C(=O)OCC)cc1)C(C)=O
InChIInChI=1S/C18H26N2O4/c1-4-6-12-20(14(3)21)13-11-17(22)19-16-9-7-15(8-10-16)18(23)24-5-2/h7-10H,4-6,11-13H2,1-3H3,(H,19,22)
InChIKeyFQBBBQNVOLAULA-UHFFFAOYSA-N
XLogP2.84
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[3-[acetyl-[(4-methylphenyl)methyl]amino]propanoylamino]benzoate
CID 113118870
3-[acetyl(butyl)amino]-N-(4-methoxyphenyl)propanamide
CID 113115841
ethyl 4-[3-[acetyl-[(2-methylphenyl)methyl]amino]propanoylamino]benzoate
CID 113118522
ethyl 4-(hexadecanoylamino)benzoate
CID 15925750
ethyl 4-(icosanoylamino)benzoate
CID 4522300
3-[acetyl(butyl)amino]-N-[4-(diethylamino)phenyl]propanamide
CID 113115863
3-[acetyl(pentyl)amino]-N-(4-ethoxyphenyl)propanamide
CID 113123119
3-[acetyl(butyl)amino]-N-(3-bromo-4-methylphenyl)propanamide
CID 113115838
ethyl 4-(5-hydroxypentanoylamino)benzoate
CID 79199550
ethyl 4-[acetyl-[3-(4-methoxyanilino)-3-oxopropyl]amino]benzoate
CID 113133372
ethyl 4-[3-(propylamino)propanoylamino]benzoate
CID 109011620
ethyl 4-[3-[acetyl(1-phenylethyl)amino]propanoylamino]benzoate
CID 113119044

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[acetyl(butyl)amino]propanoylamino]benzoate?
The IUPAC name of ethyl 4-[3-[acetyl(butyl)amino]propanoylamino]benzoate (CID 113115882) is ethyl 4-[3-[acetyl(butyl)amino]propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-[acetyl(butyl)amino]propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-[acetyl(butyl)amino]propanoylamino]benzoate is CCCCN(CCC(=O)Nc1ccc(C(=O)OCC)cc1)C(C)=O.
What is the InChIKey of ethyl 4-[3-[acetyl(butyl)amino]propanoylamino]benzoate?
The InChIKey is FQBBBQNVOLAULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-4-6-12-20(14(3)21)13-11-17(22)19-16-9-7-15(8-10-16)18(23)24-5-2/h7-10H,4-6,11-13H2,1-3H3,(H,19,22).
What are the key properties of ethyl 4-[3-[acetyl(butyl)amino]propanoylamino]benzoate?
ethyl 4-[3-[acetyl(butyl)amino]propanoylamino]benzoate has a molecular weight of 334.42 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[acetyl(butyl)amino]propanoylamino]benzoate is sourced from PubChem (CID 113115882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).