ethyl 4-[[N-ethyl-N'-[2-(4-methylphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate

C21H34N4O3 — CID 111788511

IUPACethyl 4-[[N-ethyl-N'-[2-(4-methylphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\CC(C)Oc1ccc(C)cc1)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C21H34N4O3/c1-5-22-20(23-15-17(4)28-19-9-7-16(3)8-10-19)24-18-11-13-25(14-12-18)21(26)27-6-2/h7-10,17-18H,5-6,11-15H2,1-4H3,(H2,22,23,24)
InChIKeyNGQGTBRPMGKZAA-UHFFFAOYSA-N
MW390.53 g/mol
LogP2.94
Rot. Bonds7

About ethyl 4-[[N-ethyl-N'-[2-(4-methylphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N-ethyl-N'-[2-(4-methylphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111788511) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is ethyl 4-[[N-ethyl-N'-[2-(4-methylphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N-ethyl-N'-[2-(4-methylphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111788511
Molecular FormulaC21H34N4O3
Molecular Weight390.53 g/mol
Exact Mass390.26
IUPAC Nameethyl 4-[[N-ethyl-N'-[2-(4-methylphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\CC(C)Oc1ccc(C)cc1)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C21H34N4O3/c1-5-22-20(23-15-17(4)28-19-9-7-16(3)8-10-19)24-18-11-13-25(14-12-18)21(26)27-6-2/h7-10,17-18H,5-6,11-15H2,1-4H3,(H2,22,23,24)
InChIKeyNGQGTBRPMGKZAA-UHFFFAOYSA-N
XLogP2.94
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.94
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'-[2-(3-chlorophenoxy)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111516211
ethyl 4-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111503306
ethyl 4-[[N-ethyl-N'-(3-methoxy-2-methyl-3-oxopropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328742
ethyl 4-[[N-ethyl-N'-[2-(4-methylphenyl)sulfanylethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329174
ethyl 4-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329394
ethyl 4-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329966
ethyl 4-[[N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111820702
ethyl 4-[[N'-[2-(dimethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328683
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111497651
ethyl 4-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111516205
ethyl 4-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111789922
ethyl 4-[(N'-benzyl-N-ethylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328651

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-ethyl-N'-[2-(4-methylphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N-ethyl-N'-[2-(4-methylphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111788511) is ethyl 4-[[N-ethyl-N'-[2-(4-methylphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N-ethyl-N'-[2-(4-methylphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N-ethyl-N'-[2-(4-methylphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCN/C(=N\CC(C)Oc1ccc(C)cc1)NC1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[[N-ethyl-N'-[2-(4-methylphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is NGQGTBRPMGKZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3/c1-5-22-20(23-15-17(4)28-19-9-7-16(3)8-10-19)24-18-11-13-25(14-12-18)21(26)27-6-2/h7-10,17-18H,5-6,11-15H2,1-4H3,(H2,22,23,24).
What are the key properties of ethyl 4-[[N-ethyl-N'-[2-(4-methylphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N-ethyl-N'-[2-(4-methylphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 390.53 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-ethyl-N'-[2-(4-methylphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111788511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).