methyl 1-[N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate

C18H31N5O3 — CID 111253477

IUPACmethyl 1-[N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCc1c(C)nn(CCOC)c1C)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C18H31N5O3/c1-13-16(14(2)23(21-13)10-11-25-4)12-20-18(19-3)22-8-6-15(7-9-22)17(24)26-5/h15H,6-12H2,1-5H3,(H,19,20)
InChIKeyZMHUTJZZDWHCCA-UHFFFAOYSA-N
MW365.48 g/mol
LogP1.11
Rot. Bonds6

About methyl 1-[N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate

methyl 1-[N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111253477) has the molecular formula C18H31N5O3 and a molecular weight of 365.48 g/mol. Its IUPAC name is methyl 1-[N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111253477
Molecular FormulaC18H31N5O3
Molecular Weight365.48 g/mol
Exact Mass365.24
IUPAC Namemethyl 1-[N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCc1c(C)nn(CCOC)c1C)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C18H31N5O3/c1-13-16(14(2)23(21-13)10-11-25-4)12-20-18(19-3)22-8-6-15(7-9-22)17(24)26-5/h15H,6-12H2,1-5H3,(H,19,20)
InChIKeyZMHUTJZZDWHCCA-UHFFFAOYSA-N
XLogP1.11
TPSA80.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 51.11
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

3-benzyl-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725044
N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110960900
N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749165
3-(2,5-dihydropyrrol-1-yl)-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]pyrrolidine-1-carboxamide
CID 71868465
N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263563
2,2-dichloro-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]cyclopropane-1-carboxamide
CID 86846937
1-[3-(2-methoxyethoxy)propyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine
CID 111406727
1-[(2R,6R)-2,6-dimethylcyclohexyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]urea
CID 96569239
methyl 1-[N-[4-(2-methoxyethoxy)butyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252633
methyl 1-[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111513457
1-(3-cyclopentylpropyl)-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111947202
methyl 1-[N'-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate
CID 119131162

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (CID 111253477) is methyl 1-[N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is C/N=C(\NCc1c(C)nn(CCOC)c1C)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is ZMHUTJZZDWHCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O3/c1-13-16(14(2)23(21-13)10-11-25-4)12-20-18(19-3)22-8-6-15(7-9-22)17(24)26-5/h15H,6-12H2,1-5H3,(H,19,20).
What are the key properties of methyl 1-[N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 365.48 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111253477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).