ethyl 4-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate

C20H30FN5O3 — CID 111861364

IUPACethyl 4-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/Cc2ccccc2F)NCC(=O)N(C)C)CC1
InChIInChI=1S/C20H30FN5O3/c1-4-29-20(28)26-11-9-16(10-12-26)24-19(23-14-18(27)25(2)3)22-13-15-7-5-6-8-17(15)21/h5-8,16H,4,9-14H2,1-3H3,(H2,22,23,24)
InChIKeyKISAFIKFIDTGEC-UHFFFAOYSA-N
MW407.49 g/mol
LogP1.57
Rot. Bonds6

About ethyl 4-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111861364) has the molecular formula C20H30FN5O3 and a molecular weight of 407.49 g/mol. Its IUPAC name is ethyl 4-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111861364
Molecular FormulaC20H30FN5O3
Molecular Weight407.49 g/mol
Exact Mass407.23
IUPAC Nameethyl 4-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/Cc2ccccc2F)NCC(=O)N(C)C)CC1
InChIInChI=1S/C20H30FN5O3/c1-4-29-20(28)26-11-9-16(10-12-26)24-19(23-14-18(27)25(2)3)22-13-15-7-5-6-8-17(15)21/h5-8,16H,4,9-14H2,1-3H3,(H2,22,23,24)
InChIKeyKISAFIKFIDTGEC-UHFFFAOYSA-N
XLogP1.57
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 51.57
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

2-[[N-cyclopentyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111841577
2-[[N-(1-benzylpiperidin-4-yl)-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111265455
ethyl 4-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 110037067
ethyl 4-[[N'-[[2-(diethylaminomethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111330216
ethyl 4-[[N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328850
ethyl 4-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329228
ethyl 4-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327560
ethyl 4-[[2-[(2-fluorophenyl)methylamino]-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 108531509
ethyl 4-[[3-[(2-fluorophenyl)methylamino]-3-oxopropanoyl]amino]piperidine-1-carboxylate
CID 108946231
2-[[N'-[(2-fluorophenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111770084
2-[[N-(1-benzylpiperidin-4-yl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111359302
ethyl 4-[(N'-benzyl-N-ethylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328651

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111861364) is ethyl 4-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(=N/Cc2ccccc2F)NCC(=O)N(C)C)CC1.
What is the InChIKey of ethyl 4-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is KISAFIKFIDTGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN5O3/c1-4-29-20(28)26-11-9-16(10-12-26)24-19(23-14-18(27)25(2)3)22-13-15-7-5-6-8-17(15)21/h5-8,16H,4,9-14H2,1-3H3,(H2,22,23,24).
What are the key properties of ethyl 4-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 407.49 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111861364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).