ethyl 4-[N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate

C19H37N5O2 — CID 111162596

IUPACethyl 4-[N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\CCCN1CCC(C)CC1)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C19H37N5O2/c1-4-20-18(21-9-6-10-22-11-7-17(3)8-12-22)23-13-15-24(16-14-23)19(25)26-5-2/h17H,4-16H2,1-3H3,(H,20,21)
InChIKeyCEAYVTLGNJOVFP-UHFFFAOYSA-N
MW367.54 g/mol
LogP1.85
Rot. Bonds6

About ethyl 4-[N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate

ethyl 4-[N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111162596) has the molecular formula C19H37N5O2 and a molecular weight of 367.54 g/mol. Its IUPAC name is ethyl 4-[N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111162596
Molecular FormulaC19H37N5O2
Molecular Weight367.54 g/mol
Exact Mass367.29
IUPAC Nameethyl 4-[N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\CCCN1CCC(C)CC1)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C19H37N5O2/c1-4-20-18(21-9-6-10-22-11-7-17(3)8-12-22)23-13-15-24(16-14-23)19(25)26-5-2/h17H,4-16H2,1-3H3,(H,20,21)
InChIKeyCEAYVTLGNJOVFP-UHFFFAOYSA-N
XLogP1.85
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111163442
ethyl 4-[N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163251
ethyl 4-[N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163404
ethyl 4-[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163180
ethyl 4-(N'-butyl-N-ethylcarbamimidoyl)piperazine-1-carboxylate;hydroiodide
CID 111163768
N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206668
ethyl 4-[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111162746
ethyl 4-[N-ethyl-N'-[2-(2-methylpiperidin-1-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163237
ethyl 4-[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162745
ethyl 4-[N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164792
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[3-(4-methylpiperidin-1-yl)propyl]pyrrolidine-1-carboximidamide
CID 111748472
N-ethyl-N'-[4-(4-methylpiperidin-1-yl)butyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219441

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate (CID 111162596) is ethyl 4-[N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate is CCN/C(=N\CCCN1CCC(C)CC1)N1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is CEAYVTLGNJOVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O2/c1-4-20-18(21-9-6-10-22-11-7-17(3)8-12-22)23-13-15-24(16-14-23)19(25)26-5-2/h17H,4-16H2,1-3H3,(H,20,21).
What are the key properties of ethyl 4-[N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 367.54 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111162596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).