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

C17H27N5O3 — CID 111162792

IUPACethyl 4-[N-ethyl-N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\Cc1cccc(OC)n1)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C17H27N5O3/c1-4-18-16(19-13-14-7-6-8-15(20-14)24-3)21-9-11-22(12-10-21)17(23)25-5-2/h6-8H,4-5,9-13H2,1-3H3,(H,18,19)
InChIKeyYAKIIZMXILHAML-UHFFFAOYSA-N
MW349.44 g/mol
LogP1.33
Rot. Bonds5

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

ethyl 4-[N-ethyl-N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111162792) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is ethyl 4-[N-ethyl-N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N-ethyl-N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111162792
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC Nameethyl 4-[N-ethyl-N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\Cc1cccc(OC)n1)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C17H27N5O3/c1-4-18-16(19-13-14-7-6-8-15(20-14)24-3)21-9-11-22(12-10-21)17(23)25-5-2/h6-8H,4-5,9-13H2,1-3H3,(H,18,19)
InChIKeyYAKIIZMXILHAML-UHFFFAOYSA-N
XLogP1.33
TPSA79.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 51.33
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

N-ethyl-N'-[(6-methoxy-2-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 110955578
N-ethyl-4-(2-hydroxyphenyl)-N'-[(6-methoxy-2-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111184434
ethyl 1-[N-ethyl-N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993592
ethyl 4-[[N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111087819
ethyl 4-[N-ethyl-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163356
ethyl 4-[N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163903
ethyl 4-[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163216
ethyl 4-[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163188
ethyl 4-[N'-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111164005
ethyl 4-[N'-[(3-carbamoylphenyl)methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111162722
ethyl 4-[N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111163529
N-ethyl-N'-[(6-methoxy-2-pyridinyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111743243

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-ethyl-N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N-ethyl-N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate (CID 111162792) is ethyl 4-[N-ethyl-N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N-ethyl-N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N-ethyl-N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate is CCN/C(=N\Cc1cccc(OC)n1)N1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[N-ethyl-N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is YAKIIZMXILHAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O3/c1-4-18-16(19-13-14-7-6-8-15(20-14)24-3)21-9-11-22(12-10-21)17(23)25-5-2/h6-8H,4-5,9-13H2,1-3H3,(H,18,19).
What are the key properties of ethyl 4-[N-ethyl-N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N-ethyl-N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 349.44 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-ethyl-N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111162792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).