ethyl 4-[3-(propylamino)propanoylamino]benzoate

C15H22N2O3 — CID 109011620

IUPACethyl 4-[3-(propylamino)propanoylamino]benzoate
SMILESCCCNCCC(=O)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C15H22N2O3/c1-3-10-16-11-9-14(18)17-13-7-5-12(6-8-13)15(19)20-4-2/h5-8,16H,3-4,9-11H2,1-2H3,(H,17,18)
InChIKeyOHXQJXGKCKGONB-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.19
Rot. Bonds8

About ethyl 4-[3-(propylamino)propanoylamino]benzoate

ethyl 4-[3-(propylamino)propanoylamino]benzoate (PubChem CID 109011620) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is ethyl 4-[3-(propylamino)propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(propylamino)propanoylamino]benzoate
PubChem CID109011620
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Nameethyl 4-[3-(propylamino)propanoylamino]benzoate
SMILESCCCNCCC(=O)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C15H22N2O3/c1-3-10-16-11-9-14(18)17-13-7-5-12(6-8-13)15(19)20-4-2/h5-8,16H,3-4,9-11H2,1-2H3,(H,17,18)
InChIKeyOHXQJXGKCKGONB-UHFFFAOYSA-N
XLogP2.19
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(hexadecanoylamino)benzoate
CID 15925750
ethyl 4-(icosanoylamino)benzoate
CID 4522300
ethyl 4-(4-methylpentanoylamino)benzoate
CID 43404103
ethyl 4-(3-methoxypropanoylamino)benzoate
CID 62590057
ethyl 4-[[2-(pentylamino)acetyl]amino]benzoate
CID 109006003
ethyl 4-(3-benzamidopropanoylamino)benzoate
CID 8885472
ethyl 4-(5-hydroxypentanoylamino)benzoate
CID 79199550
ethyl 4-[3-[(2-methoxyphenyl)methylamino]propanoylamino]benzoate
CID 109022233
butyl 4-[[2-(propylamino)acetyl]amino]benzoate
CID 60648371
ethyl 4-[3-[[(2S)-2-bromobutanoyl]amino]propanoylamino]benzoate
CID 40803216
ethyl 4-(3-methylsulfonylpropanoylamino)benzoate
CID 43423779
(2R)-5-(4-ethoxycarbonylanilino)-2-methyl-5-oxopentanoic acid
CID 845245

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(propylamino)propanoylamino]benzoate?
The IUPAC name of ethyl 4-[3-(propylamino)propanoylamino]benzoate (CID 109011620) is ethyl 4-[3-(propylamino)propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-(propylamino)propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-(propylamino)propanoylamino]benzoate is CCCNCCC(=O)Nc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[3-(propylamino)propanoylamino]benzoate?
The InChIKey is OHXQJXGKCKGONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-3-10-16-11-9-14(18)17-13-7-5-12(6-8-13)15(19)20-4-2/h5-8,16H,3-4,9-11H2,1-2H3,(H,17,18).
What are the key properties of ethyl 4-[3-(propylamino)propanoylamino]benzoate?
ethyl 4-[3-(propylamino)propanoylamino]benzoate has a molecular weight of 278.35 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(propylamino)propanoylamino]benzoate is sourced from PubChem (CID 109011620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).