ethyl 4-[N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide

C18H36IN5O2 — CID 111163251

IUPACethyl 4-[N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCCCN1CCCC1)N1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C18H35N5O2.HI/c1-3-19-17(20-9-5-6-10-21-11-7-8-12-21)22-13-15-23(16-14-22)18(24)25-4-2;/h3-16H2,1-2H3,(H,19,20);1H
InChIKeyOAPVZPLAIAZNGL-UHFFFAOYSA-N
MW481.42 g/mol
LogP2.22
Rot. Bonds7

About ethyl 4-[N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide

ethyl 4-[N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111163251) has the molecular formula C18H36IN5O2 and a molecular weight of 481.42 g/mol. Its IUPAC name is ethyl 4-[N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111163251
Molecular FormulaC18H36IN5O2
Molecular Weight481.42 g/mol
Exact Mass481.19
IUPAC Nameethyl 4-[N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCCCN1CCCC1)N1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C18H35N5O2.HI/c1-3-19-17(20-9-5-6-10-21-11-7-8-12-21)22-13-15-23(16-14-22)18(24)25-4-2;/h3-16H2,1-2H3,(H,19,20);1H
InChIKeyOAPVZPLAIAZNGL-UHFFFAOYSA-N
XLogP2.22
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.42
LogP ≤ 52.22
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163404
ethyl 4-(N'-butyl-N-ethylcarbamimidoyl)piperazine-1-carboxylate;hydroiodide
CID 111163768
ethyl 4-[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111163442
ethyl 4-[N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162596
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
ethyl 4-[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111162746
ethyl 4-[[N-ethyl-N'-(5-piperidin-1-ylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111785081
ethyl 4-[N-ethyl-N'-[3-(ethylsulfonylamino)propyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164592
ethyl 4-[N-ethyl-N'-[2-(2-methylpiperidin-1-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163237
ethyl 4-[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164826
ethyl 1-[N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993468

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111163251) is ethyl 4-[N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide is CCN/C(=N\CCCCN1CCCC1)N1CCN(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 4-[N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is OAPVZPLAIAZNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O2.HI/c1-3-19-17(20-9-5-6-10-21-11-7-8-12-21)22-13-15-23(16-14-22)18(24)25-4-2;/h3-16H2,1-2H3,(H,19,20);1H.
What are the key properties of ethyl 4-[N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
ethyl 4-[N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 481.42 g/mol, XLogP of 2.22, 7 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'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111163251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).