methyl 2-[3-(ethylamino)propanoylamino]-4-fluorobenzoate

C13H17FN2O3 — CID 55121672

IUPACmethyl 2-[3-(ethylamino)propanoylamino]-4-fluorobenzoate
SMILESCCNCCC(=O)Nc1cc(F)ccc1C(=O)OC
InChIInChI=1S/C13H17FN2O3/c1-3-15-7-6-12(17)16-11-8-9(14)4-5-10(11)13(18)19-2/h4-5,8,15H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyIXSGJQNYNKAMQD-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.55
Rot. Bonds6

About methyl 2-[3-(ethylamino)propanoylamino]-4-fluorobenzoate

methyl 2-[3-(ethylamino)propanoylamino]-4-fluorobenzoate (PubChem CID 55121672) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is methyl 2-[3-(ethylamino)propanoylamino]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[3-(ethylamino)propanoylamino]-4-fluorobenzoate
PubChem CID55121672
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Namemethyl 2-[3-(ethylamino)propanoylamino]-4-fluorobenzoate
SMILESCCNCCC(=O)Nc1cc(F)ccc1C(=O)OC
InChIInChI=1S/C13H17FN2O3/c1-3-15-7-6-12(17)16-11-8-9(14)4-5-10(11)13(18)19-2/h4-5,8,15H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyIXSGJQNYNKAMQD-UHFFFAOYSA-N
XLogP1.55
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.55
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

methyl 2-[(2-chloroacetyl)amino]-4-fluorobenzoate
CID 43701749
3-(ethylamino)-N-(4-fluoro-2-methoxyphenyl)propanamide
CID 62835572
methyl 2-[(5-amino-4-methylpentanoyl)amino]-4-fluorobenzoate
CID 82012104
methyl 5-fluoro-2-[3-(propan-2-ylamino)propanoylamino]benzoate
CID 60854532
methyl 5-fluoro-2-(propanoylamino)benzoate
CID 60787953
methyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-fluorobenzoate
CID 60850158
methyl 2-[3-(cyclopropylamino)propanoylamino]-5-fluorobenzoate
CID 60867845
methyl 3-[3-(ethylamino)propanoylamino]-4-methylbenzoate
CID 62833574
3-(ethylamino)-N-(4-fluorophenyl)propanamide
CID 62832288
methyl 2-(4-chlorobutanoylamino)-5-fluorobenzoate
CID 63307711
methyl 2-(butanoylamino)-4-(hydroxymethyl)benzoate
CID 57443332
methyl 4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 65142670

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(ethylamino)propanoylamino]-4-fluorobenzoate?
The IUPAC name of methyl 2-[3-(ethylamino)propanoylamino]-4-fluorobenzoate (CID 55121672) is methyl 2-[3-(ethylamino)propanoylamino]-4-fluorobenzoate.
What is the SMILES notation for methyl 2-[3-(ethylamino)propanoylamino]-4-fluorobenzoate?
The canonical SMILES for methyl 2-[3-(ethylamino)propanoylamino]-4-fluorobenzoate is CCNCCC(=O)Nc1cc(F)ccc1C(=O)OC.
What is the InChIKey of methyl 2-[3-(ethylamino)propanoylamino]-4-fluorobenzoate?
The InChIKey is IXSGJQNYNKAMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-3-15-7-6-12(17)16-11-8-9(14)4-5-10(11)13(18)19-2/h4-5,8,15H,3,6-7H2,1-2H3,(H,16,17).
What are the key properties of methyl 2-[3-(ethylamino)propanoylamino]-4-fluorobenzoate?
methyl 2-[3-(ethylamino)propanoylamino]-4-fluorobenzoate has a molecular weight of 268.29 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(ethylamino)propanoylamino]-4-fluorobenzoate is sourced from PubChem (CID 55121672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).