ethyl 1-[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate

C18H24ClF2N3O3 — CID 111983799

IUPACethyl 1-[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N\C)NCc2cc(Cl)ccc2OC(F)F)CC1
InChIInChI=1S/C18H24ClF2N3O3/c1-3-26-16(25)12-6-8-24(9-7-12)18(22-2)23-11-13-10-14(19)4-5-15(13)27-17(20)21/h4-5,10,12,17H,3,6-9,11H2,1-2H3,(H,22,23)
InChIKeyLEBLYWJARSKHKU-UHFFFAOYSA-N
MW403.86 g/mol
LogP3.29
Rot. Bonds6

About ethyl 1-[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate

ethyl 1-[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111983799) has the molecular formula C18H24ClF2N3O3 and a molecular weight of 403.86 g/mol. Its IUPAC name is ethyl 1-[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111983799
Molecular FormulaC18H24ClF2N3O3
Molecular Weight403.86 g/mol
Exact Mass403.15
IUPAC Nameethyl 1-[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N\C)NCc2cc(Cl)ccc2OC(F)F)CC1
InChIInChI=1S/C18H24ClF2N3O3/c1-3-26-16(25)12-6-8-24(9-7-12)18(22-2)23-11-13-10-14(19)4-5-15(13)27-17(20)21/h4-5,10,12,17H,3,6-9,11H2,1-2H3,(H,22,23)
InChIKeyLEBLYWJARSKHKU-UHFFFAOYSA-N
XLogP3.29
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 53.29
H-Bond Donors ≤ 51
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 1-[N-[(3-chloro-4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111156579
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111983851
ethyl 1-[N-[(4-bromo-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111977314
ethyl 1-[N'-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157750
methyl 4-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111994011
ethyl 1-[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157737
ethyl 1-[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157654
ethyl 1-[N-[[2-[(dimethylamino)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154829
ethyl 1-[2-[(5-chloro-2-methoxyphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxylate
CID 87012554
ethyl 1-[N-[3-(4-chlorophenyl)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157599
ethyl 1-[N-[2-(3,4-difluorophenyl)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111500120
ethyl 1-[N-[(4-bromo-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157536

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (CID 111983799) is ethyl 1-[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(/C(=N\C)NCc2cc(Cl)ccc2OC(F)F)CC1.
What is the InChIKey of ethyl 1-[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is LEBLYWJARSKHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClF2N3O3/c1-3-26-16(25)12-6-8-24(9-7-12)18(22-2)23-11-13-10-14(19)4-5-15(13)27-17(20)21/h4-5,10,12,17H,3,6-9,11H2,1-2H3,(H,22,23).
What are the key properties of ethyl 1-[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 403.86 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111983799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).