ethyl 4-[[N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C18H27F2IN4O3 — CID 111097990

IUPACethyl 4-[[N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/Cc2cccc(OCC(F)F)c2)CC1.I
InChIInChI=1S/C18H26F2N4O3.HI/c1-2-26-18(25)24-8-6-14(7-9-24)23-17(21)22-11-13-4-3-5-15(10-13)27-12-16(19)20;/h3-5,10,14,16H,2,6-9,11-12H2,1H3,(H3,21,22,23);1H
InChIKeyFWWAPBOFKVUJSS-UHFFFAOYSA-N
MW512.34 g/mol
LogP2.97
Rot. Bonds7

About ethyl 4-[[N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111097990) has the molecular formula C18H27F2IN4O3 and a molecular weight of 512.34 g/mol. Its IUPAC name is ethyl 4-[[N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111097990
Molecular FormulaC18H27F2IN4O3
Molecular Weight512.34 g/mol
Exact Mass512.11
IUPAC Nameethyl 4-[[N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/Cc2cccc(OCC(F)F)c2)CC1.I
InChIInChI=1S/C18H26F2N4O3.HI/c1-2-26-18(25)24-8-6-14(7-9-24)23-17(21)22-11-13-4-3-5-15(10-13)27-12-16(19)20;/h3-5,10,14,16H,2,6-9,11-12H2,1H3,(H3,21,22,23);1H
InChIKeyFWWAPBOFKVUJSS-UHFFFAOYSA-N
XLogP2.97
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.34
LogP ≤ 52.97
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[N'-[(3-butoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111049528
ethyl 4-[[N'-[[3-(methoxymethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111054044
ethyl 4-[[N'-[[3-(3-methylbutanoylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111077684
ethyl 4-[[N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111038534
1-cyclopropyl-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide
CID 110918465
ethyl 4-[[N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111023362
ethyl 4-[[N'-[[3-(butanoylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111061623
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'-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328068
ethyl 4-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111028449
ethyl 4-[[N'-[(4-tert-butylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111045475

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111097990) is ethyl 4-[[N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(N)=N/Cc2cccc(OCC(F)F)c2)CC1.I.
What is the InChIKey of ethyl 4-[[N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is FWWAPBOFKVUJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2N4O3.HI/c1-2-26-18(25)24-8-6-14(7-9-24)23-17(21)22-11-13-4-3-5-15(10-13)27-12-16(19)20;/h3-5,10,14,16H,2,6-9,11-12H2,1H3,(H3,21,22,23);1H.
What are the key properties of ethyl 4-[[N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 512.34 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111097990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).