ethyl 4-[[N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate

C22H34FN5O3 — CID 111329660

IUPACethyl 4-[[N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCC(c2cccc(F)c2)N2CCOCC2)CC1
InChIInChI=1S/C22H34FN5O3/c1-3-31-22(29)28-9-7-19(8-10-28)26-21(24-2)25-16-20(27-11-13-30-14-12-27)17-5-4-6-18(23)15-17/h4-6,15,19-20H,3,7-14,16H2,1-2H3,(H2,24,25,26)
InChIKeyRQRIWVYGBBNPET-UHFFFAOYSA-N
MW435.54 g/mol
LogP1.98
Rot. Bonds6

About ethyl 4-[[N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111329660) has the molecular formula C22H34FN5O3 and a molecular weight of 435.54 g/mol. Its IUPAC name is ethyl 4-[[N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111329660
Molecular FormulaC22H34FN5O3
Molecular Weight435.54 g/mol
Exact Mass435.26
IUPAC Nameethyl 4-[[N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCC(c2cccc(F)c2)N2CCOCC2)CC1
InChIInChI=1S/C22H34FN5O3/c1-3-31-22(29)28-9-7-19(8-10-28)26-21(24-2)25-16-20(27-11-13-30-14-12-27)17-5-4-6-18(23)15-17/h4-6,15,19-20H,3,7-14,16H2,1-2H3,(H2,24,25,26)
InChIKeyRQRIWVYGBBNPET-UHFFFAOYSA-N
XLogP1.98
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[[N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

1-cyclopentyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 110990466
1-cyclohexyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 110957533
ethyl 4-[[N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328321
ethyl 4-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328704
ethyl 4-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328703
1-(1,1-dioxothiolan-3-yl)-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111141437
1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111913917
1-(cyclopropylmethyl)-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111869687
ethyl 4-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111330234
ethyl 4-[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111330239
ethyl 4-[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111795918
1-butan-2-yl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 110943878

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate (CID 111329660) is ethyl 4-[[N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(=N/C)NCC(c2cccc(F)c2)N2CCOCC2)CC1.
What is the InChIKey of ethyl 4-[[N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is RQRIWVYGBBNPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FN5O3/c1-3-31-22(29)28-9-7-19(8-10-28)26-21(24-2)25-16-20(27-11-13-30-14-12-27)17-5-4-6-18(23)15-17/h4-6,15,19-20H,3,7-14,16H2,1-2H3,(H2,24,25,26).
What are the key properties of ethyl 4-[[N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 435.54 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111329660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).