ethyl 4-[N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate

C16H25N5O2 — CID 111163268

IUPACethyl 4-[N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N/C)NCc2cccc(C)n2)CC1
InChIInChI=1S/C16H25N5O2/c1-4-23-16(22)21-10-8-20(9-11-21)15(17-3)18-12-14-7-5-6-13(2)19-14/h5-7H,4,8-12H2,1-3H3,(H,17,18)
InChIKeyAFBSJRCRKBBYQH-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.24
Rot. Bonds3

About ethyl 4-[N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate

ethyl 4-[N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111163268) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is ethyl 4-[N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111163268
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Nameethyl 4-[N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N/C)NCc2cccc(C)n2)CC1
InChIInChI=1S/C16H25N5O2/c1-4-23-16(22)21-10-8-20(9-11-21)15(17-3)18-12-14-7-5-6-13(2)19-14/h5-7H,4,8-12H2,1-3H3,(H,17,18)
InChIKeyAFBSJRCRKBBYQH-UHFFFAOYSA-N
XLogP1.24
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'-methyl-N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162889
4-(2-hydroxyphenyl)-N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111184883
ethyl 4-[N'-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164300
N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427485
ethyl 4-[N-[[2-(methoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164164
N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109443627
ethyl 4-[N-[(2,3-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164128
ethyl 4-[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111164113
N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733654
ethyl 2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]acetate
CID 55057245
ethyl 4-[N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164650
ethyl 4-[N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162764

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate (CID 111163268) is ethyl 4-[N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(/C(=N/C)NCc2cccc(C)n2)CC1.
What is the InChIKey of ethyl 4-[N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is AFBSJRCRKBBYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-4-23-16(22)21-10-8-20(9-11-21)15(17-3)18-12-14-7-5-6-13(2)19-14/h5-7H,4,8-12H2,1-3H3,(H,17,18).
What are the key properties of ethyl 4-[N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 319.41 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111163268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).