ethyl 1-[N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]piperidine-3-carboxylate

C21H41N5O2 — CID 110994867

IUPACethyl 1-[N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]piperidine-3-carboxylate
SMILESCCN/C(=N\CC(C)CN1CCN(CC)CC1)N1CCCC(C(=O)OCC)C1
InChIInChI=1S/C21H41N5O2/c1-5-22-21(26-10-8-9-19(17-26)20(27)28-7-3)23-15-18(4)16-25-13-11-24(6-2)12-14-25/h18-19H,5-17H2,1-4H3,(H,22,23)
InChIKeyKWMGRFVNYMNWCD-UHFFFAOYSA-N
MW395.59 g/mol
LogP1.50
Rot. Bonds8

About ethyl 1-[N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]piperidine-3-carboxylate

ethyl 1-[N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]piperidine-3-carboxylate (PubChem CID 110994867) has the molecular formula C21H41N5O2 and a molecular weight of 395.59 g/mol. Its IUPAC name is ethyl 1-[N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]piperidine-3-carboxylate
PubChem CID110994867
Molecular FormulaC21H41N5O2
Molecular Weight395.59 g/mol
Exact Mass395.33
IUPAC Nameethyl 1-[N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]piperidine-3-carboxylate
SMILESCCN/C(=N\CC(C)CN1CCN(CC)CC1)N1CCCC(C(=O)OCC)C1
InChIInChI=1S/C21H41N5O2/c1-5-22-21(26-10-8-9-19(17-26)20(27)28-7-3)23-15-18(4)16-25-13-11-24(6-2)12-14-25/h18-19H,5-17H2,1-4H3,(H,22,23)
InChIKeyKWMGRFVNYMNWCD-UHFFFAOYSA-N
XLogP1.50
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.59
LogP ≤ 51.50
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

ethyl 1-[N-ethyl-N'-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155611
ethyl 1-[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994935
ethyl 1-[N'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110995022
(3R)-N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-hydroxypyrrolidine-1-carboximidamide
CID 111549700
methyl 1-[N-ethyl-N'-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111254915
ethyl 1-[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994924
ethyl 1-[N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994435
ethyl 1-[N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993468
ethyl 1-[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]piperidine-3-carboxylate
CID 110994333
4-acetyl-N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]piperazine-1-carboximidamide
CID 110963837
ethyl 1-[N'-[3-(dimethylamino)-3-oxopropyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994723
ethyl 1-[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994574

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]piperidine-3-carboxylate (CID 110994867) is ethyl 1-[N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]piperidine-3-carboxylate is CCN/C(=N\CC(C)CN1CCN(CC)CC1)N1CCCC(C(=O)OCC)C1.
What is the InChIKey of ethyl 1-[N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]piperidine-3-carboxylate?
The InChIKey is KWMGRFVNYMNWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N5O2/c1-5-22-21(26-10-8-9-19(17-26)20(27)28-7-3)23-15-18(4)16-25-13-11-24(6-2)12-14-25/h18-19H,5-17H2,1-4H3,(H,22,23).
What are the key properties of ethyl 1-[N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]piperidine-3-carboxylate?
ethyl 1-[N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]piperidine-3-carboxylate has a molecular weight of 395.59 g/mol, XLogP of 1.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]piperidine-3-carboxylate is sourced from PubChem (CID 110994867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).