ethyl 4-[[N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate

C21H31N7O2 — CID 111328564

IUPACethyl 4-[[N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCc2ccc(-n3nc(C)cc3C)nc2)CC1
InChIInChI=1S/C21H31N7O2/c1-5-30-21(29)27-10-8-18(9-11-27)25-20(22-4)24-14-17-6-7-19(23-13-17)28-16(3)12-15(2)26-28/h6-7,12-13,18H,5,8-11,14H2,1-4H3,(H2,22,24,25)
InChIKeyPFKVJNWDYPUSPD-UHFFFAOYSA-N
MW413.53 g/mol
LogP2.17
Rot. Bonds5

About ethyl 4-[[N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111328564) has the molecular formula C21H31N7O2 and a molecular weight of 413.53 g/mol. Its IUPAC name is ethyl 4-[[N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111328564
Molecular FormulaC21H31N7O2
Molecular Weight413.53 g/mol
Exact Mass413.25
IUPAC Nameethyl 4-[[N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCc2ccc(-n3nc(C)cc3C)nc2)CC1
InChIInChI=1S/C21H31N7O2/c1-5-30-21(29)27-10-8-18(9-11-27)25-20(22-4)24-14-17-6-7-19(23-13-17)28-16(3)12-15(2)26-28/h6-7,12-13,18H,5,8-11,14H2,1-4H3,(H2,22,24,25)
InChIKeyPFKVJNWDYPUSPD-UHFFFAOYSA-N
XLogP2.17
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 4-[[N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

1-cyclohexyl-3-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 110957131
ethyl 4-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111330086
methyl 1-[N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253449
ethyl 4-[(N-benzyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328198
ethyl 4-[[N-[[4-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329158
ethyl 4-[[N-[(4-carbamoylphenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327855
ethyl 4-[[N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327149
ethyl 4-[[N-[(2-methoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329876
ethyl 4-[[N-[(3-fluoro-4-hydroxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111795968
ethyl 4-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329740
ethyl 4-[[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111765844
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111181375

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate (CID 111328564) is ethyl 4-[[N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(=N/C)NCc2ccc(-n3nc(C)cc3C)nc2)CC1.
What is the InChIKey of ethyl 4-[[N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is PFKVJNWDYPUSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O2/c1-5-30-21(29)27-10-8-18(9-11-27)25-20(22-4)24-14-17-6-7-19(23-13-17)28-16(3)12-15(2)26-28/h6-7,12-13,18H,5,8-11,14H2,1-4H3,(H2,22,24,25).
What are the key properties of ethyl 4-[[N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 413.53 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111328564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).