ethyl 4-[N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate

C13H23N7O2 — CID 111162740

IUPACethyl 4-[N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N/C)NCc2nncn2C)CC1
InChIInChI=1S/C13H23N7O2/c1-4-22-13(21)20-7-5-19(6-8-20)12(14-2)15-9-11-17-16-10-18(11)3/h10H,4-9H2,1-3H3,(H,14,15)
InChIKeyLJWRLVPLFJNURJ-UHFFFAOYSA-N
MW309.37 g/mol
LogP-0.34
Rot. Bonds3

About ethyl 4-[N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate

ethyl 4-[N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111162740) has the molecular formula C13H23N7O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is ethyl 4-[N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111162740
Molecular FormulaC13H23N7O2
Molecular Weight309.37 g/mol
Exact Mass309.19
IUPAC Nameethyl 4-[N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N/C)NCc2nncn2C)CC1
InChIInChI=1S/C13H23N7O2/c1-4-22-13(21)20-7-5-19(6-8-20)12(14-2)15-9-11-17-16-10-18(11)3/h10H,4-9H2,1-3H3,(H,14,15)
InChIKeyLJWRLVPLFJNURJ-UHFFFAOYSA-N
XLogP-0.34
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 119130243
ethyl 4-[N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164036
ethyl 4-[N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162597
ethyl 4-[N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163268
N',2,2-trimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489924
ethyl 4-[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111511251
ethyl 4-[N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164650
ethyl 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]butanoate
CID 64669570
ethyl 4-[N-[[2-(methoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164164
ethyl 4-[N'-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164300
ethyl 4-[N'-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163456
ethyl 4-[N'-methyl-N-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111164107

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate (CID 111162740) is ethyl 4-[N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(/C(=N/C)NCc2nncn2C)CC1.
What is the InChIKey of ethyl 4-[N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is LJWRLVPLFJNURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N7O2/c1-4-22-13(21)20-7-5-19(6-8-20)12(14-2)15-9-11-17-16-10-18(11)3/h10H,4-9H2,1-3H3,(H,14,15).
What are the key properties of ethyl 4-[N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 309.37 g/mol, XLogP of -0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111162740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).