ethyl 1-[N-ethyl-N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate

C19H27FN4O3 — CID 110993807

IUPACethyl 1-[N-ethyl-N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate
SMILESCCN/C(=N\CC(=O)Nc1cccc(F)c1)N1CCCC(C(=O)OCC)C1
InChIInChI=1S/C19H27FN4O3/c1-3-21-19(24-10-6-7-14(13-24)18(26)27-4-2)22-12-17(25)23-16-9-5-8-15(20)11-16/h5,8-9,11,14H,3-4,6-7,10,12-13H2,1-2H3,(H,21,22)(H,23,25)
InChIKeyUIXMYGFKFCCXOH-UHFFFAOYSA-N
MW378.45 g/mol
LogP2.00
Rot. Bonds6

About ethyl 1-[N-ethyl-N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate

ethyl 1-[N-ethyl-N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate (PubChem CID 110993807) has the molecular formula C19H27FN4O3 and a molecular weight of 378.45 g/mol. Its IUPAC name is ethyl 1-[N-ethyl-N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-ethyl-N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate
PubChem CID110993807
Molecular FormulaC19H27FN4O3
Molecular Weight378.45 g/mol
Exact Mass378.21
IUPAC Nameethyl 1-[N-ethyl-N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate
SMILESCCN/C(=N\CC(=O)Nc1cccc(F)c1)N1CCCC(C(=O)OCC)C1
InChIInChI=1S/C19H27FN4O3/c1-3-21-19(24-10-6-7-14(13-24)18(26)27-4-2)22-12-17(25)23-16-9-5-8-15(20)11-16/h5,8-9,11,14H,3-4,6-7,10,12-13H2,1-2H3,(H,21,22)(H,23,25)
InChIKeyUIXMYGFKFCCXOH-UHFFFAOYSA-N
XLogP2.00
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[(3-fluorophenyl)carbamoyl]piperidine-3-carboxylate
CID 44759797
ethyl 1-[N-ethyl-N'-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110995161
ethyl 1-[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994574
ethyl 1-[N'-(2-anilino-2-oxoethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155523
ethyl 1-[N-ethyl-N'-[2-(3-ethynylanilino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155867
2-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111727310
ethyl 1-[N-[2-(4-fluoroanilino)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110993801
2-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111144522
2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]-N-(3-fluorophenyl)acetamide
CID 111185882
ethyl 1-[N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993795
ethyl (3S)-1-[(3-ethylphenyl)carbamoyl]piperidine-3-carboxylate
CID 51664598
methyl 1-[(3-fluorophenyl)carbamoyl]piperidine-3-carboxylate
CID 78924438

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-ethyl-N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[N-ethyl-N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate (CID 110993807) is ethyl 1-[N-ethyl-N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[N-ethyl-N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[N-ethyl-N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate is CCN/C(=N\CC(=O)Nc1cccc(F)c1)N1CCCC(C(=O)OCC)C1.
What is the InChIKey of ethyl 1-[N-ethyl-N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate?
The InChIKey is UIXMYGFKFCCXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN4O3/c1-3-21-19(24-10-6-7-14(13-24)18(26)27-4-2)22-12-17(25)23-16-9-5-8-15(20)11-16/h5,8-9,11,14H,3-4,6-7,10,12-13H2,1-2H3,(H,21,22)(H,23,25).
What are the key properties of ethyl 1-[N-ethyl-N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate?
ethyl 1-[N-ethyl-N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate has a molecular weight of 378.45 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-ethyl-N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate is sourced from PubChem (CID 110993807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).