4-[3-(ethylamino)propylcarbamoylamino]-3-fluorobenzoic acid

C13H18FN3O3 — CID 63189848

IUPAC4-[3-(ethylamino)propylcarbamoylamino]-3-fluorobenzoic acid
SMILESCCNCCCNC(=O)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C13H18FN3O3/c1-2-15-6-3-7-16-13(20)17-11-5-4-9(12(18)19)8-10(11)14/h4-5,8,15H,2-3,6-7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyLAJFWLLKEXHPLP-UHFFFAOYSA-N
MW283.30 g/mol
LogP1.64
Rot. Bonds7

About 4-[3-(ethylamino)propylcarbamoylamino]-3-fluorobenzoic acid

4-[3-(ethylamino)propylcarbamoylamino]-3-fluorobenzoic acid (PubChem CID 63189848) has the molecular formula C13H18FN3O3 and a molecular weight of 283.30 g/mol. Its IUPAC name is 4-[3-(ethylamino)propylcarbamoylamino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-(ethylamino)propylcarbamoylamino]-3-fluorobenzoic acid
PubChem CID63189848
Molecular FormulaC13H18FN3O3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name4-[3-(ethylamino)propylcarbamoylamino]-3-fluorobenzoic acid
SMILESCCNCCCNC(=O)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C13H18FN3O3/c1-2-15-6-3-7-16-13(20)17-11-5-4-9(12(18)19)8-10(11)14/h4-5,8,15H,2-3,6-7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyLAJFWLLKEXHPLP-UHFFFAOYSA-N
XLogP1.64
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-(3-propoxypropylcarbamoylamino)benzoic acid
CID 82942345
4-(2-ethoxyethylcarbamoylamino)-3-fluorobenzoic acid
CID 63190066
3-fluoro-4-(3-methylbutylcarbamoylamino)benzoic acid
CID 63189885
4-[[2-(ethylamino)acetyl]amino]-3-fluorobenzoic acid
CID 63187790
3-fluoro-4-(2-methylpropylcarbamoylamino)benzoic acid
CID 63190192
3-fluoro-4-(prop-2-enylcarbamoylamino)benzoic acid
CID 55158299
3-[3-(ethylamino)propylsulfamoyl]-4-fluorobenzoic acid
CID 61403638
4-(ethylamino)-3-fluorobenzoic acid
CID 62711804
4-[3-(ethylamino)propylamino]-3-fluorobenzamide
CID 54906629
3-[3-(ethylamino)propanoylamino]-4-fluorobenzoic acid
CID 62833957
4-[[(2S)-2-aminobutanoyl]amino]-3-fluorobenzoic acid
CID 79023474
3-fluoro-4-[(5-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid
CID 63188123

Frequently Asked Questions

What is the IUPAC name of 4-[3-(ethylamino)propylcarbamoylamino]-3-fluorobenzoic acid?
The IUPAC name of 4-[3-(ethylamino)propylcarbamoylamino]-3-fluorobenzoic acid (CID 63189848) is 4-[3-(ethylamino)propylcarbamoylamino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[3-(ethylamino)propylcarbamoylamino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[3-(ethylamino)propylcarbamoylamino]-3-fluorobenzoic acid is CCNCCCNC(=O)Nc1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-[3-(ethylamino)propylcarbamoylamino]-3-fluorobenzoic acid?
The InChIKey is LAJFWLLKEXHPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O3/c1-2-15-6-3-7-16-13(20)17-11-5-4-9(12(18)19)8-10(11)14/h4-5,8,15H,2-3,6-7H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4-[3-(ethylamino)propylcarbamoylamino]-3-fluorobenzoic acid?
4-[3-(ethylamino)propylcarbamoylamino]-3-fluorobenzoic acid has a molecular weight of 283.30 g/mol, XLogP of 1.64, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(ethylamino)propylcarbamoylamino]-3-fluorobenzoic acid is sourced from PubChem (CID 63189848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).