4-[butyl(ethyl)amino]-3-[(2-fluorobenzoyl)amino]benzoic acid

C20H23FN2O3 — CID 53052914

IUPAC4-[butyl(ethyl)amino]-3-[(2-fluorobenzoyl)amino]benzoic acid
SMILESCCCCN(CC)c1ccc(C(=O)O)cc1NC(=O)c1ccccc1F
InChIInChI=1S/C20H23FN2O3/c1-3-5-12-23(4-2)18-11-10-14(20(25)26)13-17(18)22-19(24)15-8-6-7-9-16(15)21/h6-11,13H,3-5,12H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyPXHMDLCQXZEPIB-UHFFFAOYSA-N
MW358.41 g/mol
LogP4.40
Rot. Bonds8

About 4-[butyl(ethyl)amino]-3-[(2-fluorobenzoyl)amino]benzoic acid

4-[butyl(ethyl)amino]-3-[(2-fluorobenzoyl)amino]benzoic acid (PubChem CID 53052914) has the molecular formula C20H23FN2O3 and a molecular weight of 358.41 g/mol. Its IUPAC name is 4-[butyl(ethyl)amino]-3-[(2-fluorobenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[butyl(ethyl)amino]-3-[(2-fluorobenzoyl)amino]benzoic acid
PubChem CID53052914
Molecular FormulaC20H23FN2O3
Molecular Weight358.41 g/mol
Exact Mass358.17
IUPAC Name4-[butyl(ethyl)amino]-3-[(2-fluorobenzoyl)amino]benzoic acid
SMILESCCCCN(CC)c1ccc(C(=O)O)cc1NC(=O)c1ccccc1F
InChIInChI=1S/C20H23FN2O3/c1-3-5-12-23(4-2)18-11-10-14(20(25)26)13-17(18)22-19(24)15-8-6-7-9-16(15)21/h6-11,13H,3-5,12H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyPXHMDLCQXZEPIB-UHFFFAOYSA-N
XLogP4.40
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[butyl(ethyl)amino]-3-(thiophene-2-carbonylamino)benzoic acid
CID 53052985
3-[(2-chlorobenzoyl)amino]-4-(diethylamino)benzoic acid
CID 53052827
2-[butyl(ethyl)amino]-5-[(2-methylbenzoyl)amino]benzoic acid
CID 50807321
2-[[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]-2-methylpentanoic acid
CID 119192334
4-[butyl(ethyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 50767103
4-[butyl(ethyl)amino]-2,3-difluorobenzoic acid
CID 107935574
N-[4-(diethylamino)phenyl]-2-fluorobenzamide
CID 842943
N-[6-(butylamino)pyridazin-3-yl]-2-fluorobenzamide
CID 113038324
3-amino-4-(dibutylamino)benzoic acid
CID 22096622
3-[(2-fluorobenzoyl)amino]-4-morpholin-4-ylbenzoic acid
CID 53052916
4-(4-ethoxycarbonylpiperidin-1-yl)-3-[(2-fluorobenzoyl)amino]benzoic acid
CID 53052912
(E)-3-[4-(dibutylamino)-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]but-2-enoic acid
CID 147558885

Frequently Asked Questions

What is the IUPAC name of 4-[butyl(ethyl)amino]-3-[(2-fluorobenzoyl)amino]benzoic acid?
The IUPAC name of 4-[butyl(ethyl)amino]-3-[(2-fluorobenzoyl)amino]benzoic acid (CID 53052914) is 4-[butyl(ethyl)amino]-3-[(2-fluorobenzoyl)amino]benzoic acid.
What is the SMILES notation for 4-[butyl(ethyl)amino]-3-[(2-fluorobenzoyl)amino]benzoic acid?
The canonical SMILES for 4-[butyl(ethyl)amino]-3-[(2-fluorobenzoyl)amino]benzoic acid is CCCCN(CC)c1ccc(C(=O)O)cc1NC(=O)c1ccccc1F.
What is the InChIKey of 4-[butyl(ethyl)amino]-3-[(2-fluorobenzoyl)amino]benzoic acid?
The InChIKey is PXHMDLCQXZEPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3/c1-3-5-12-23(4-2)18-11-10-14(20(25)26)13-17(18)22-19(24)15-8-6-7-9-16(15)21/h6-11,13H,3-5,12H2,1-2H3,(H,22,24)(H,25,26).
What are the key properties of 4-[butyl(ethyl)amino]-3-[(2-fluorobenzoyl)amino]benzoic acid?
4-[butyl(ethyl)amino]-3-[(2-fluorobenzoyl)amino]benzoic acid has a molecular weight of 358.41 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl(ethyl)amino]-3-[(2-fluorobenzoyl)amino]benzoic acid is sourced from PubChem (CID 53052914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).