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

C18H24N6O2 — CID 111254453

IUPACmethyl 1-[N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCc1nncn1-c1ccccc1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C18H24N6O2/c1-19-18(23-10-8-14(9-11-23)17(25)26-2)20-12-16-22-21-13-24(16)15-6-4-3-5-7-15/h3-7,13-14H,8-12H2,1-2H3,(H,19,20)
InChIKeyFFHNIOAFNCVSEX-UHFFFAOYSA-N
MW356.43 g/mol
LogP1.23
Rot. Bonds4

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

methyl 1-[N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111254453) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is methyl 1-[N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID111254453
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Namemethyl 1-[N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCc1nncn1-c1ccccc1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C18H24N6O2/c1-19-18(23-10-8-14(9-11-23)17(25)26-2)20-12-16-22-21-13-24(16)15-6-4-3-5-7-15/h3-7,13-14H,8-12H2,1-2H3,(H,19,20)
InChIKeyFFHNIOAFNCVSEX-UHFFFAOYSA-N
XLogP1.23
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.23
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

4-(3-methoxyphenyl)-N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111290958
N'-methyl-3-(2-methylphenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 119142938
N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221013
ethyl 1-[N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 119130243
methyl 1-[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254715
methyl 1-[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255138
methyl 1-[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253186
methyl 1-[N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111980104
1-methyl-2-oxo-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxamide
CID 75461103
N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984621
2-methoxy-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 53497973
methyl 1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111977375

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate (CID 111254453) is methyl 1-[N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate is C/N=C(\NCc1nncn1-c1ccccc1)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is FFHNIOAFNCVSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-19-18(23-10-8-14(9-11-23)17(25)26-2)20-12-16-22-21-13-24(16)15-6-4-3-5-7-15/h3-7,13-14H,8-12H2,1-2H3,(H,19,20).
What are the key properties of methyl 1-[N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 356.43 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111254453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).