3-fluoro-4-(3-propoxypropylcarbamoylamino)benzoic acid

C14H19FN2O4 — CID 82942345

IUPAC3-fluoro-4-(3-propoxypropylcarbamoylamino)benzoic acid
SMILESCCCOCCCNC(=O)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C14H19FN2O4/c1-2-7-21-8-3-6-16-14(20)17-12-5-4-10(13(18)19)9-11(12)15/h4-5,9H,2-3,6-8H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyXXETUHXCYYNUPZ-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.46
Rot. Bonds8

About 3-fluoro-4-(3-propoxypropylcarbamoylamino)benzoic acid

3-fluoro-4-(3-propoxypropylcarbamoylamino)benzoic acid (PubChem CID 82942345) has the molecular formula C14H19FN2O4 and a molecular weight of 298.31 g/mol. Its IUPAC name is 3-fluoro-4-(3-propoxypropylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(3-propoxypropylcarbamoylamino)benzoic acid
PubChem CID82942345
Molecular FormulaC14H19FN2O4
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name3-fluoro-4-(3-propoxypropylcarbamoylamino)benzoic acid
SMILESCCCOCCCNC(=O)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C14H19FN2O4/c1-2-7-21-8-3-6-16-14(20)17-12-5-4-10(13(18)19)9-11(12)15/h4-5,9H,2-3,6-8H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyXXETUHXCYYNUPZ-UHFFFAOYSA-N
XLogP2.46
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-fluoro-4-(3-propoxypropylcarbamoylamino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-ethoxyethylcarbamoylamino)-3-fluorobenzoic acid
CID 63190066
4-chloro-3-(3-propoxypropylcarbamoylamino)benzoic acid
CID 82939864
4-[3-(ethylamino)propylcarbamoylamino]-3-fluorobenzoic acid
CID 63189848
4-chloro-2-(3-propoxypropylcarbamoylamino)benzoic acid
CID 82942351
3-fluoro-4-(3-methylbutylcarbamoylamino)benzoic acid
CID 63189885
3-fluoro-4-(2-methylpropylcarbamoylamino)benzoic acid
CID 63190192
1-(2,4-difluorophenyl)-3-[3-(2-phenylethoxy)propyl]urea
CID 47050815
1-(2,4-difluorophenyl)-3-(3-propan-2-yloxypropyl)urea
CID 46457511
1-(4-chloro-2-fluorophenyl)-3-(3-methoxypropyl)urea
CID 47032179
1-(2-fluorophenyl)-3-[3-(2-methoxyethoxy)propyl]urea
CID 24588095
3-fluoro-4-(prop-2-enylcarbamoylamino)benzoic acid
CID 55158299
3-hydroxy-4-(propylcarbamoylamino)benzoic acid
CID 60829260

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3-propoxypropylcarbamoylamino)benzoic acid?
The IUPAC name of 3-fluoro-4-(3-propoxypropylcarbamoylamino)benzoic acid (CID 82942345) is 3-fluoro-4-(3-propoxypropylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(3-propoxypropylcarbamoylamino)benzoic acid?
The canonical SMILES for 3-fluoro-4-(3-propoxypropylcarbamoylamino)benzoic acid is CCCOCCCNC(=O)Nc1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-(3-propoxypropylcarbamoylamino)benzoic acid?
The InChIKey is XXETUHXCYYNUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O4/c1-2-7-21-8-3-6-16-14(20)17-12-5-4-10(13(18)19)9-11(12)15/h4-5,9H,2-3,6-8H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-fluoro-4-(3-propoxypropylcarbamoylamino)benzoic acid?
3-fluoro-4-(3-propoxypropylcarbamoylamino)benzoic acid has a molecular weight of 298.31 g/mol, XLogP of 2.46, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3-propoxypropylcarbamoylamino)benzoic acid is sourced from PubChem (CID 82942345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).