ethyl 4-[N-ethyl-N'-(3-hydroxy-2-methylpropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide

C14H29IN4O3 — CID 111163644

IUPACethyl 4-[N-ethyl-N'-(3-hydroxy-2-methylpropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CC(C)CO)N1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C14H28N4O3.HI/c1-4-15-13(16-10-12(3)11-19)17-6-8-18(9-7-17)14(20)21-5-2;/h12,19H,4-11H2,1-3H3,(H,15,16);1H
InChIKeyVSBONXBOGLSLEO-UHFFFAOYSA-N
MW428.32 g/mol
LogP0.97
Rot. Bonds5

About ethyl 4-[N-ethyl-N'-(3-hydroxy-2-methylpropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide

ethyl 4-[N-ethyl-N'-(3-hydroxy-2-methylpropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111163644) has the molecular formula C14H29IN4O3 and a molecular weight of 428.32 g/mol. Its IUPAC name is ethyl 4-[N-ethyl-N'-(3-hydroxy-2-methylpropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[N-ethyl-N'-(3-hydroxy-2-methylpropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111163644
Molecular FormulaC14H29IN4O3
Molecular Weight428.32 g/mol
Exact Mass428.13
IUPAC Nameethyl 4-[N-ethyl-N'-(3-hydroxy-2-methylpropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CC(C)CO)N1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C14H28N4O3.HI/c1-4-15-13(16-10-12(3)11-19)17-6-8-18(9-7-17)14(20)21-5-2;/h12,19H,4-11H2,1-3H3,(H,15,16);1H
InChIKeyVSBONXBOGLSLEO-UHFFFAOYSA-N
XLogP0.97
TPSA77.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 50.97
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111164575
2-[4-[N-ethyl-N'-(3-hydroxy-2-methylpropyl)carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111412127
methyl 1-[N-ethyl-N'-(3-hydroxy-2-methylpropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111255337
ethyl 4-(N'-butyl-N-ethylcarbamimidoyl)piperazine-1-carboxylate;hydroiodide
CID 111163768
ethyl 4-[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111162898
ethyl 4-[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111502991
N-ethyl-N'-(3-hydroxy-2-methylpropyl)-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide;hydroiodide
CID 111346416
N-ethyl-N'-(3-hydroxy-2-methylpropyl)-3,5-dimethylpiperidine-1-carboximidamide
CID 111153821
ethyl 4-[N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163251
ethyl 4-[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162745
methyl 3-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-2-methylpropanoate;hydroiodide
CID 110956293
ethyl 4-[N'-[2-(cyclopropylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111163286

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-ethyl-N'-(3-hydroxy-2-methylpropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[N-ethyl-N'-(3-hydroxy-2-methylpropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111163644) is ethyl 4-[N-ethyl-N'-(3-hydroxy-2-methylpropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[N-ethyl-N'-(3-hydroxy-2-methylpropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[N-ethyl-N'-(3-hydroxy-2-methylpropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide is CCN/C(=N\CC(C)CO)N1CCN(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 4-[N-ethyl-N'-(3-hydroxy-2-methylpropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is VSBONXBOGLSLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O3.HI/c1-4-15-13(16-10-12(3)11-19)17-6-8-18(9-7-17)14(20)21-5-2;/h12,19H,4-11H2,1-3H3,(H,15,16);1H.
What are the key properties of ethyl 4-[N-ethyl-N'-(3-hydroxy-2-methylpropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
ethyl 4-[N-ethyl-N'-(3-hydroxy-2-methylpropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 428.32 g/mol, XLogP of 0.97, 5 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'-(3-hydroxy-2-methylpropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111163644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).