ethyl 4-[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate

C20H28N6O2 — CID 111164113

IUPACethyl 4-[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N/C)NCc2ccccc2Cn2cccn2)CC1
InChIInChI=1S/C20H28N6O2/c1-3-28-20(27)25-13-11-24(12-14-25)19(21-2)22-15-17-7-4-5-8-18(17)16-26-10-6-9-23-26/h4-10H,3,11-16H2,1-2H3,(H,21,22)
InChIKeyKXHKAJZCUHETMR-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.78
Rot. Bonds5

About ethyl 4-[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate

ethyl 4-[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111164113) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is ethyl 4-[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111164113
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Nameethyl 4-[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N/C)NCc2ccccc2Cn2cccn2)CC1
InChIInChI=1S/C20H28N6O2/c1-3-28-20(27)25-13-11-24(12-14-25)19(21-2)22-15-17-7-4-5-8-18(17)16-26-10-6-9-23-26/h4-10H,3,11-16H2,1-2H3,(H,21,22)
InChIKeyKXHKAJZCUHETMR-UHFFFAOYSA-N
XLogP1.78
TPSA74.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.78
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

ethyl 4-[N-[[2-(methoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164164
ethyl 1-[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994885
ethyl 4-[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163672
ethyl 4-[N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162764
ethyl 4-[N-[(2,3-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164128
ethyl 4-[N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163542
N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443548
ethyl 4-[N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162645
2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-phenylacetamide
CID 111851144
4-acetyl-N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963854
ethyl 4-[N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164650
ethyl 4-[N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163268

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate (CID 111164113) is ethyl 4-[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(/C(=N/C)NCc2ccccc2Cn2cccn2)CC1.
What is the InChIKey of ethyl 4-[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is KXHKAJZCUHETMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-3-28-20(27)25-13-11-24(12-14-25)19(21-2)22-15-17-7-4-5-8-18(17)16-26-10-6-9-23-26/h4-10H,3,11-16H2,1-2H3,(H,21,22).
What are the key properties of ethyl 4-[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111164113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).