ethyl 4-[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate

C21H32FN5O3 — CID 111163302

IUPACethyl 4-[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\Cc1ccc(N2CCOCC2)c(F)c1)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C21H32FN5O3/c1-3-23-20(26-7-9-27(10-8-26)21(28)30-4-2)24-16-17-5-6-19(18(22)15-17)25-11-13-29-14-12-25/h5-6,15H,3-4,7-14,16H2,1-2H3,(H,23,24)
InChIKeyDIJDGVWYGRJURU-UHFFFAOYSA-N
MW421.52 g/mol
LogP1.90
Rot. Bonds5

About ethyl 4-[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate

ethyl 4-[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111163302) has the molecular formula C21H32FN5O3 and a molecular weight of 421.52 g/mol. Its IUPAC name is ethyl 4-[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111163302
Molecular FormulaC21H32FN5O3
Molecular Weight421.52 g/mol
Exact Mass421.25
IUPAC Nameethyl 4-[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\Cc1ccc(N2CCOCC2)c(F)c1)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C21H32FN5O3/c1-3-23-20(26-7-9-27(10-8-26)21(28)30-4-2)24-16-17-5-6-19(18(22)15-17)25-11-13-29-14-12-25/h5-6,15H,3-4,7-14,16H2,1-2H3,(H,23,24)
InChIKeyDIJDGVWYGRJURU-UHFFFAOYSA-N
XLogP1.90
TPSA69.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-acetyl-N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide
CID 110963711
ethyl 4-[N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164298
tert-butyl N-[1-[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730201
N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111747801
tert-butyl N-[1-[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730200
ethyl 4-[N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111163997
ethyl 4-[N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163903
1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178981
N-ethyl-N'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956499
ethyl 4-[N'-[(3-carbamoylphenyl)methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111162722
1-(3-ethoxypropyl)-3-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111224700
4-[[[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111872999

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate (CID 111163302) is ethyl 4-[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate is CCN/C(=N\Cc1ccc(N2CCOCC2)c(F)c1)N1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is DIJDGVWYGRJURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN5O3/c1-3-23-20(26-7-9-27(10-8-26)21(28)30-4-2)24-16-17-5-6-19(18(22)15-17)25-11-13-29-14-12-25/h5-6,15H,3-4,7-14,16H2,1-2H3,(H,23,24).
What are the key properties of ethyl 4-[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 421.52 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111163302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).