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

C17H23ClF2N4O3 — CID 111994011

IUPACmethyl 4-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESC/N=C(\NCc1cc(Cl)ccc1OC(F)F)NC1CCN(C(=O)OC)CC1
InChIInChI=1S/C17H23ClF2N4O3/c1-21-16(23-13-5-7-24(8-6-13)17(25)26-2)22-10-11-9-12(18)3-4-14(11)27-15(19)20/h3-4,9,13,15H,5-8,10H2,1-2H3,(H2,21,22,23)
InChIKeyWBBQISMEEFPUHR-UHFFFAOYSA-N
MW404.85 g/mol
LogP2.84
Rot. Bonds5

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

methyl 4-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111994011) has the molecular formula C17H23ClF2N4O3 and a molecular weight of 404.85 g/mol. Its IUPAC name is methyl 4-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111994011
Molecular FormulaC17H23ClF2N4O3
Molecular Weight404.85 g/mol
Exact Mass404.14
IUPAC Namemethyl 4-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESC/N=C(\NCc1cc(Cl)ccc1OC(F)F)NC1CCN(C(=O)OC)CC1
InChIInChI=1S/C17H23ClF2N4O3/c1-21-16(23-13-5-7-24(8-6-13)17(25)26-2)22-10-11-9-12(18)3-4-14(11)27-15(19)20/h3-4,9,13,15H,5-8,10H2,1-2H3,(H2,21,22,23)
InChIKeyWBBQISMEEFPUHR-UHFFFAOYSA-N
XLogP2.84
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 52.84
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'}

Analyze methyl 4-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-(1-cyclopropylpiperidin-4-yl)-2-methylguanidine;hydroiodide
CID 111992210
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylguanidine
CID 111993777
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111709297
3-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylcyclohexane-1-carboxamide;hydroiodide
CID 111996932
ethyl 4-[[N-[(4-chloro-2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111838334
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111708679
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine
CID 111992643
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide
CID 111995222
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111709145
ethyl 1-[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111983799
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111708989
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111708767

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate (CID 111994011) is methyl 4-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate is C/N=C(\NCc1cc(Cl)ccc1OC(F)F)NC1CCN(C(=O)OC)CC1.
What is the InChIKey of methyl 4-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is WBBQISMEEFPUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClF2N4O3/c1-21-16(23-13-5-7-24(8-6-13)17(25)26-2)22-10-11-9-12(18)3-4-14(11)27-15(19)20/h3-4,9,13,15H,5-8,10H2,1-2H3,(H2,21,22,23).
What are the key properties of methyl 4-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
methyl 4-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 404.85 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111994011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).