4-[(4-ethylpiperazine-1-carbonyl)amino]-3-fluorobenzoic acid

C14H18FN3O3 — CID 63190369

IUPAC4-[(4-ethylpiperazine-1-carbonyl)amino]-3-fluorobenzoic acid
SMILESCCN1CCN(C(=O)Nc2ccc(C(=O)O)cc2F)CC1
InChIInChI=1S/C14H18FN3O3/c1-2-17-5-7-18(8-6-17)14(21)16-12-4-3-10(13(19)20)9-11(12)15/h3-4,9H,2,5-8H2,1H3,(H,16,21)(H,19,20)
InChIKeyOPUYBPYGQDLPCM-UHFFFAOYSA-N
MW295.31 g/mol
LogP1.69
Rot. Bonds3

About 4-[(4-ethylpiperazine-1-carbonyl)amino]-3-fluorobenzoic acid

4-[(4-ethylpiperazine-1-carbonyl)amino]-3-fluorobenzoic acid (PubChem CID 63190369) has the molecular formula C14H18FN3O3 and a molecular weight of 295.31 g/mol. Its IUPAC name is 4-[(4-ethylpiperazine-1-carbonyl)amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(4-ethylpiperazine-1-carbonyl)amino]-3-fluorobenzoic acid
PubChem CID63190369
Molecular FormulaC14H18FN3O3
Molecular Weight295.31 g/mol
Exact Mass295.13
IUPAC Name4-[(4-ethylpiperazine-1-carbonyl)amino]-3-fluorobenzoic acid
SMILESCCN1CCN(C(=O)Nc2ccc(C(=O)O)cc2F)CC1
InChIInChI=1S/C14H18FN3O3/c1-2-17-5-7-18(8-6-17)14(21)16-12-4-3-10(13(19)20)9-11(12)15/h3-4,9H,2,5-8H2,1H3,(H,16,21)(H,19,20)
InChIKeyOPUYBPYGQDLPCM-UHFFFAOYSA-N
XLogP1.69
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid
CID 28604489
2-[(4-ethylpiperazine-1-carbonyl)amino]-5-hydroxybenzoic acid
CID 61406321
3-fluoro-4-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 64597823
4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid
CID 63067186
4-[(2-ethylpyrrolidine-1-carbonyl)amino]-3-fluorobenzoic acid
CID 63190287
4-[[2-(ethylamino)acetyl]amino]-3-fluorobenzoic acid
CID 63187790
3-[(4-ethylpiperazin-1-yl)methyl]-4-fluorobenzoic acid
CID 63067187
4-(ethylamino)-3-fluorobenzoic acid
CID 62711804
N-(2,4-difluorophenyl)-4-prop-2-enylpiperazine-1-carboxamide
CID 113103626
N-(2,5-dichlorophenyl)-4-ethyl-1,4-diazepane-1-carboxamide
CID 47090156
4-[[(2S)-2-aminobutanoyl]amino]-3-fluorobenzoic acid
CID 79023474
N-(2-fluorophenyl)-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide
CID 62885016

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylpiperazine-1-carbonyl)amino]-3-fluorobenzoic acid?
The IUPAC name of 4-[(4-ethylpiperazine-1-carbonyl)amino]-3-fluorobenzoic acid (CID 63190369) is 4-[(4-ethylpiperazine-1-carbonyl)amino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(4-ethylpiperazine-1-carbonyl)amino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(4-ethylpiperazine-1-carbonyl)amino]-3-fluorobenzoic acid is CCN1CCN(C(=O)Nc2ccc(C(=O)O)cc2F)CC1.
What is the InChIKey of 4-[(4-ethylpiperazine-1-carbonyl)amino]-3-fluorobenzoic acid?
The InChIKey is OPUYBPYGQDLPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O3/c1-2-17-5-7-18(8-6-17)14(21)16-12-4-3-10(13(19)20)9-11(12)15/h3-4,9H,2,5-8H2,1H3,(H,16,21)(H,19,20).
What are the key properties of 4-[(4-ethylpiperazine-1-carbonyl)amino]-3-fluorobenzoic acid?
4-[(4-ethylpiperazine-1-carbonyl)amino]-3-fluorobenzoic acid has a molecular weight of 295.31 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylpiperazine-1-carbonyl)amino]-3-fluorobenzoic acid is sourced from PubChem (CID 63190369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).