methyl 1-[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate

C15H23F2N5O2 — CID 111253029

IUPACmethyl 1-[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\Cc1nccn1C(F)F)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C15H23F2N5O2/c1-3-18-15(20-10-12-19-6-9-22(12)14(16)17)21-7-4-11(5-8-21)13(23)24-2/h6,9,11,14H,3-5,7-8,10H2,1-2H3,(H,18,20)
InChIKeyVIMKFYYTLXDJSB-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.63
Rot. Bonds5

About methyl 1-[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate

methyl 1-[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111253029) has the molecular formula C15H23F2N5O2 and a molecular weight of 343.38 g/mol. Its IUPAC name is methyl 1-[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111253029
Molecular FormulaC15H23F2N5O2
Molecular Weight343.38 g/mol
Exact Mass343.18
IUPAC Namemethyl 1-[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\Cc1nccn1C(F)F)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C15H23F2N5O2/c1-3-18-15(20-10-12-19-6-9-22(12)14(16)17)21-7-4-11(5-8-21)13(23)24-2/h6,9,11,14H,3-5,7-8,10H2,1-2H3,(H,18,20)
InChIKeyVIMKFYYTLXDJSB-UHFFFAOYSA-N
XLogP1.63
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

tert-butyl N-[1-[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729058
3-benzyl-N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylpyrrolidine-1-carboximidamide
CID 111724573
N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide
CID 111290425
N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269059
methyl 1-[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111253145
N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109488584
N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111744883
methyl 1-[N-ethyl-N'-(quinolin-8-ylmethyl)carbamimidoyl]piperidine-4-carboxylate
CID 111254367
methyl 1-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253346
methyl 1-[N-ethyl-N'-(quinolin-8-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254366
methyl 1-[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111255283
methyl 1-[N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254937

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate (CID 111253029) is methyl 1-[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate is CCN/C(=N\Cc1nccn1C(F)F)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is VIMKFYYTLXDJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2N5O2/c1-3-18-15(20-10-12-19-6-9-22(12)14(16)17)21-7-4-11(5-8-21)13(23)24-2/h6,9,11,14H,3-5,7-8,10H2,1-2H3,(H,18,20).
What are the key properties of methyl 1-[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 343.38 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111253029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).