ethyl 4-[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperazine-1-carboxylate

C17H33N5O3 — CID 111163442

IUPACethyl 4-[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\CCCN1CCOCC1)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C17H33N5O3/c1-3-18-16(19-6-5-7-20-12-14-24-15-13-20)21-8-10-22(11-9-21)17(23)25-4-2/h3-15H2,1-2H3,(H,18,19)
InChIKeyYPIMQRWJKQFZIN-UHFFFAOYSA-N
MW355.48 g/mol
LogP0.45
Rot. Bonds6

About ethyl 4-[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperazine-1-carboxylate

ethyl 4-[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111163442) has the molecular formula C17H33N5O3 and a molecular weight of 355.48 g/mol. Its IUPAC name is ethyl 4-[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperazine-1-carboxylate
PubChem CID111163442
Molecular FormulaC17H33N5O3
Molecular Weight355.48 g/mol
Exact Mass355.26
IUPAC Nameethyl 4-[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\CCCN1CCOCC1)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C17H33N5O3/c1-3-18-16(19-6-5-7-20-12-14-24-15-13-20)21-8-10-22(11-9-21)17(23)25-4-2/h3-15H2,1-2H3,(H,18,19)
InChIKeyYPIMQRWJKQFZIN-UHFFFAOYSA-N
XLogP0.45
TPSA69.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163251
ethyl 4-[N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162596
ethyl 4-[N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163404
ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111163869
ethyl 4-(N'-butyl-N-ethylcarbamimidoyl)piperazine-1-carboxylate;hydroiodide
CID 111163768
4-ethoxy-N-ethyl-N'-(3-morpholin-4-ylpropyl)piperidine-1-carboximidamide
CID 111958977
N-ethyl-4-(furan-2-carbonyl)-N'-(3-morpholin-4-ylpropyl)piperazine-1-carboximidamide
CID 111167237
ethyl 4-[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111162746
ethyl 4-[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162745
4-benzyl-N-ethyl-N'-(3-morpholin-4-ylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 110959850
ethyl 4-[N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164792
4-(3-chlorophenyl)-N-ethyl-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide
CID 111186811

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperazine-1-carboxylate (CID 111163442) is ethyl 4-[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperazine-1-carboxylate is CCN/C(=N\CCCN1CCOCC1)N1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is YPIMQRWJKQFZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O3/c1-3-18-16(19-6-5-7-20-12-14-24-15-13-20)21-8-10-22(11-9-21)17(23)25-4-2/h3-15H2,1-2H3,(H,18,19).
What are the key properties of ethyl 4-[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 355.48 g/mol, XLogP of 0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111163442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).