ethyl 4-[[N'-[[4-(diethylamino)-3-fluorophenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate

C20H32FN5O2 — CID 111804315

IUPACethyl 4-[[N'-[[4-(diethylamino)-3-fluorophenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/Cc2ccc(N(CC)CC)c(F)c2)CC1
InChIInChI=1S/C20H32FN5O2/c1-4-25(5-2)18-8-7-15(13-17(18)21)14-23-19(22)24-16-9-11-26(12-10-16)20(27)28-6-3/h7-8,13,16H,4-6,9-12,14H2,1-3H3,(H3,22,23,24)
InChIKeyKTXWWBIWFVIPJS-UHFFFAOYSA-N
MW393.51 g/mol
LogP2.70
Rot. Bonds7

About ethyl 4-[[N'-[[4-(diethylamino)-3-fluorophenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-[[4-(diethylamino)-3-fluorophenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111804315) has the molecular formula C20H32FN5O2 and a molecular weight of 393.51 g/mol. Its IUPAC name is ethyl 4-[[N'-[[4-(diethylamino)-3-fluorophenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[[4-(diethylamino)-3-fluorophenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111804315
Molecular FormulaC20H32FN5O2
Molecular Weight393.51 g/mol
Exact Mass393.25
IUPAC Nameethyl 4-[[N'-[[4-(diethylamino)-3-fluorophenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/Cc2ccc(N(CC)CC)c(F)c2)CC1
InChIInChI=1S/C20H32FN5O2/c1-4-25(5-2)18-8-7-15(13-17(18)21)14-23-19(22)24-16-9-11-26(12-10-16)20(27)28-6-3/h7-8,13,16H,4-6,9-12,14H2,1-3H3,(H3,22,23,24)
InChIKeyKTXWWBIWFVIPJS-UHFFFAOYSA-N
XLogP2.70
TPSA83.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 52.70
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 4-[[N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111038534
ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111024993
ethyl 4-[[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111042043
ethyl 4-[[N'-[(4-tert-butylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111045475
ethyl 4-[[N'-[[3-(methoxymethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111054044
ethyl 4-[[N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111064855
ethyl 4-[[N'-[(2,5-difluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111800979
ethyl 4-[[N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111025544
ethyl 4-[[N'-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111071805
ethyl 4-[[N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111097990
ethyl 4-[[N'-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111047265
ethyl 4-[[N'-[2-(3,5-difluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111090312

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[[4-(diethylamino)-3-fluorophenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[[4-(diethylamino)-3-fluorophenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111804315) is ethyl 4-[[N'-[[4-(diethylamino)-3-fluorophenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[[4-(diethylamino)-3-fluorophenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[[4-(diethylamino)-3-fluorophenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(N)=N/Cc2ccc(N(CC)CC)c(F)c2)CC1.
What is the InChIKey of ethyl 4-[[N'-[[4-(diethylamino)-3-fluorophenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is KTXWWBIWFVIPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FN5O2/c1-4-25(5-2)18-8-7-15(13-17(18)21)14-23-19(22)24-16-9-11-26(12-10-16)20(27)28-6-3/h7-8,13,16H,4-6,9-12,14H2,1-3H3,(H3,22,23,24).
What are the key properties of ethyl 4-[[N'-[[4-(diethylamino)-3-fluorophenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[[4-(diethylamino)-3-fluorophenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 393.51 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[[4-(diethylamino)-3-fluorophenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111804315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).