ethyl 4-[[N'-[2-(2,6-difluorophenyl)cyclopropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C18H25F2IN4O2 — CID 111815321

IUPACethyl 4-[[N'-[2-(2,6-difluorophenyl)cyclopropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/C2CC2c2c(F)cccc2F)CC1.I
InChIInChI=1S/C18H24F2N4O2.HI/c1-2-26-18(25)24-8-6-11(7-9-24)22-17(21)23-15-10-12(15)16-13(19)4-3-5-14(16)20;/h3-5,11-12,15H,2,6-10H2,1H3,(H3,21,22,23);1H
InChIKeyKCNQZWSKXRRELH-UHFFFAOYSA-N
MW494.32 g/mol
LogP2.96
Rot. Bonds4

About ethyl 4-[[N'-[2-(2,6-difluorophenyl)cyclopropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N'-[2-(2,6-difluorophenyl)cyclopropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111815321) has the molecular formula C18H25F2IN4O2 and a molecular weight of 494.32 g/mol. Its IUPAC name is ethyl 4-[[N'-[2-(2,6-difluorophenyl)cyclopropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N'-[2-(2,6-difluorophenyl)cyclopropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111815321
Molecular FormulaC18H25F2IN4O2
Molecular Weight494.32 g/mol
Exact Mass494.10
IUPAC Nameethyl 4-[[N'-[2-(2,6-difluorophenyl)cyclopropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/C2CC2c2c(F)cccc2F)CC1.I
InChIInChI=1S/C18H24F2N4O2.HI/c1-2-26-18(25)24-8-6-11(7-9-24)22-17(21)23-15-10-12(15)16-13(19)4-3-5-14(16)20;/h3-5,11-12,15H,2,6-10H2,1H3,(H3,21,22,23);1H
InChIKeyKCNQZWSKXRRELH-UHFFFAOYSA-N
XLogP2.96
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.32
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'-[2-(2-chloro-6-fluorophenyl)cyclopropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111818751
1-(1-benzylpiperidin-4-yl)-2-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropyl]guanidine
CID 120671276
ethyl 4-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 108522111
ethyl 4-[(2-amino-3-fluorobenzoyl)amino]piperidine-1-carboxylate
CID 110451817
ethyl 4-[[N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111025544
ethyl 4-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111028449
ethyl 4-[[N'-[(2,5-difluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111800979
ethyl 4-[[N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111038534
ethyl 4-[[N'-[2-(3,5-difluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111090312
ethyl 4-[[N'-(2,3-dihydro-1-benzofuran-3-yl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 110050388
ethyl 4-[(2-chloro-6-fluorophenyl)carbamoylamino]piperidine-1-carboxylate
CID 108896619
ethyl 4-[[N'-[[3-(methoxymethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111054044

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[2-(2,6-difluorophenyl)cyclopropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N'-[2-(2,6-difluorophenyl)cyclopropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111815321) is ethyl 4-[[N'-[2-(2,6-difluorophenyl)cyclopropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N'-[2-(2,6-difluorophenyl)cyclopropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N'-[2-(2,6-difluorophenyl)cyclopropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(N)=N/C2CC2c2c(F)cccc2F)CC1.I.
What is the InChIKey of ethyl 4-[[N'-[2-(2,6-difluorophenyl)cyclopropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is KCNQZWSKXRRELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N4O2.HI/c1-2-26-18(25)24-8-6-11(7-9-24)22-17(21)23-15-10-12(15)16-13(19)4-3-5-14(16)20;/h3-5,11-12,15H,2,6-10H2,1H3,(H3,21,22,23);1H.
What are the key properties of ethyl 4-[[N'-[2-(2,6-difluorophenyl)cyclopropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N'-[2-(2,6-difluorophenyl)cyclopropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 494.32 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[2-(2,6-difluorophenyl)cyclopropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111815321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).