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

C18H28N4O2 — CID 111163216

IUPACethyl 4-[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\Cc1ccccc1C)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C18H28N4O2/c1-4-19-17(20-14-16-9-7-6-8-15(16)3)21-10-12-22(13-11-21)18(23)24-5-2/h6-9H,4-5,10-14H2,1-3H3,(H,19,20)
InChIKeyVQEKAFJRGMUZOE-UHFFFAOYSA-N
MW332.45 g/mol
LogP2.23
Rot. Bonds4

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

ethyl 4-[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111163216) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is ethyl 4-[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111163216
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Nameethyl 4-[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\Cc1ccccc1C)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C18H28N4O2/c1-4-19-17(20-14-16-9-7-6-8-15(16)3)21-10-12-22(13-11-21)18(23)24-5-2/h6-9H,4-5,10-14H2,1-3H3,(H,19,20)
InChIKeyVQEKAFJRGMUZOE-UHFFFAOYSA-N
XLogP2.23
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163903
ethyl 4-[N'-[[2-(4-carbamoylpiperidin-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111163112
ethyl 4-[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111162898
ethyl 4-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111163475
ethyl 4-[N'-[(3-carbamoylphenyl)methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111162722
ethyl 4-[N'-[[2-(4-carbamoylpiperidin-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163111
ethyl 4-[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162592
ethyl 4-[N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111163254
ethyl 4-[N-ethyl-N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162792
(3R)-N-ethyl-3-hydroxy-N'-[(2-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111549989
4-acetyl-N'-benzyl-N-ethylpiperazine-1-carboximidamide
CID 110962963
ethyl 4-[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163039

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate (CID 111163216) is ethyl 4-[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate is CCN/C(=N\Cc1ccccc1C)N1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is VQEKAFJRGMUZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-4-19-17(20-14-16-9-7-6-8-15(16)3)21-10-12-22(13-11-21)18(23)24-5-2/h6-9H,4-5,10-14H2,1-3H3,(H,19,20).
What are the key properties of ethyl 4-[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 332.45 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111163216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).