ethyl 4-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate

C20H32N4O3 — CID 111327560

IUPACethyl 4-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\Cc1ccccc1OCC)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C20H32N4O3/c1-4-21-19(22-15-16-9-7-8-10-18(16)26-5-2)23-17-11-13-24(14-12-17)20(25)27-6-3/h7-10,17H,4-6,11-15H2,1-3H3,(H2,21,22,23)
InChIKeyMMMNTTJIUJMQOS-UHFFFAOYSA-N
MW376.50 g/mol
LogP2.76
Rot. Bonds7

About ethyl 4-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111327560) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is ethyl 4-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111327560
Molecular FormulaC20H32N4O3
Molecular Weight376.50 g/mol
Exact Mass376.25
IUPAC Nameethyl 4-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\Cc1ccccc1OCC)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C20H32N4O3/c1-4-21-19(22-15-16-9-7-8-10-18(16)26-5-2)23-17-11-13-24(14-12-17)20(25)27-6-3/h7-10,17H,4-6,11-15H2,1-3H3,(H2,21,22,23)
InChIKeyMMMNTTJIUJMQOS-UHFFFAOYSA-N
XLogP2.76
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.76
H-Bond Donors ≤ 52
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-ethyl-N'-[[2-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328007
ethyl 4-[[N'-[[2-(diethylaminomethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111330216
ethyl 4-[(N'-benzyl-N-ethylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328651
ethyl 4-[[N-ethyl-N'-[2-(2-methylphenoxy)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328058
ethyl 4-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329228
ethyl 4-[[N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328850
ethyl 4-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111812908
ethyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111330082
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111827221
ethyl 4-[3-(2-ethoxyphenyl)propanoylamino]piperidine-1-carboxylate
CID 31844266
ethyl 4-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328040
ethyl 4-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327178

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate (CID 111327560) is ethyl 4-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate is CCN/C(=N\Cc1ccccc1OCC)NC1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is MMMNTTJIUJMQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3/c1-4-21-19(22-15-16-9-7-8-10-18(16)26-5-2)23-17-11-13-24(14-12-17)20(25)27-6-3/h7-10,17H,4-6,11-15H2,1-3H3,(H2,21,22,23).
What are the key properties of ethyl 4-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 376.50 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111327560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).