4-[3-[2-[2-fluoroethyl(methyl)amino]ethylamino]-3-oxopropoxy]benzoic acid

C15H21FN2O4 — CID 142320007

IUPAC4-[3-[2-[2-fluoroethyl(methyl)amino]ethylamino]-3-oxopropoxy]benzoic acid
SMILESCN(CCF)CCNC(=O)CCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H21FN2O4/c1-18(9-7-16)10-8-17-14(19)6-11-22-13-4-2-12(3-5-13)15(20)21/h2-5H,6-11H2,1H3,(H,17,19)(H,20,21)
InChIKeyGEGOPRQKNBMANS-UHFFFAOYSA-N
MW312.34 g/mol
LogP1.17
Rot. Bonds10

About 4-[3-[2-[2-fluoroethyl(methyl)amino]ethylamino]-3-oxopropoxy]benzoic acid

4-[3-[2-[2-fluoroethyl(methyl)amino]ethylamino]-3-oxopropoxy]benzoic acid (PubChem CID 142320007) has the molecular formula C15H21FN2O4 and a molecular weight of 312.34 g/mol. Its IUPAC name is 4-[3-[2-[2-fluoroethyl(methyl)amino]ethylamino]-3-oxopropoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-[2-[2-fluoroethyl(methyl)amino]ethylamino]-3-oxopropoxy]benzoic acid
PubChem CID142320007
Molecular FormulaC15H21FN2O4
Molecular Weight312.34 g/mol
Exact Mass312.15
IUPAC Name4-[3-[2-[2-fluoroethyl(methyl)amino]ethylamino]-3-oxopropoxy]benzoic acid
SMILESCN(CCF)CCNC(=O)CCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H21FN2O4/c1-18(9-7-16)10-8-17-14(19)6-11-22-13-4-2-12(3-5-13)15(20)21/h2-5H,6-11H2,1H3,(H,17,19)(H,20,21)
InChIKeyGEGOPRQKNBMANS-UHFFFAOYSA-N
XLogP1.17
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(ethylamino)-3-oxopropoxy]benzoic acid
CID 62325269
4-(3-hydrazinyl-3-oxopropoxy)benzoic acid
CID 23136072
4-[3-[methyl(propyl)amino]propoxy]benzoic acid
CID 63069119
4-[2-[2-methoxyethyl(methyl)amino]ethylcarbamoyl]benzoic acid
CID 62850824
4-[3-[3-(4-methylphenoxy)propylamino]-3-oxopropyl]benzoic acid
CID 119182918
4-(3-anilino-3-oxopropoxy)benzoic acid
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3-(4-fluorophenoxy)-N-(2-methoxyethyl)propanamide
CID 110678607
4-[2-[methyl-[2-(N-methylanilino)ethyl]amino]ethoxy]benzoic acid
CID 71207284
4-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]benzoic acid
CID 79844172
N-(2-acetamidoethyl)-3-phenoxypropanamide
CID 46684252
4-[3-[benzyl(methyl)amino]propoxy]benzoic acid
CID 20991269
3,3-dimethyl-N-[2-(3-phenoxypropanoylamino)ethyl]butanamide
CID 108573551

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[2-fluoroethyl(methyl)amino]ethylamino]-3-oxopropoxy]benzoic acid?
The IUPAC name of 4-[3-[2-[2-fluoroethyl(methyl)amino]ethylamino]-3-oxopropoxy]benzoic acid (CID 142320007) is 4-[3-[2-[2-fluoroethyl(methyl)amino]ethylamino]-3-oxopropoxy]benzoic acid.
What is the SMILES notation for 4-[3-[2-[2-fluoroethyl(methyl)amino]ethylamino]-3-oxopropoxy]benzoic acid?
The canonical SMILES for 4-[3-[2-[2-fluoroethyl(methyl)amino]ethylamino]-3-oxopropoxy]benzoic acid is CN(CCF)CCNC(=O)CCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-[2-[2-fluoroethyl(methyl)amino]ethylamino]-3-oxopropoxy]benzoic acid?
The InChIKey is GEGOPRQKNBMANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O4/c1-18(9-7-16)10-8-17-14(19)6-11-22-13-4-2-12(3-5-13)15(20)21/h2-5H,6-11H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 4-[3-[2-[2-fluoroethyl(methyl)amino]ethylamino]-3-oxopropoxy]benzoic acid?
4-[3-[2-[2-fluoroethyl(methyl)amino]ethylamino]-3-oxopropoxy]benzoic acid has a molecular weight of 312.34 g/mol, XLogP of 1.17, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[2-fluoroethyl(methyl)amino]ethylamino]-3-oxopropoxy]benzoic acid is sourced from PubChem (CID 142320007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).