ethyl 4-[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate

C20H32N4O4 — CID 111502991

IUPACethyl 4-[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\CC(C)Oc1ccccc1OC)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C20H32N4O4/c1-5-21-19(23-11-13-24(14-12-23)20(25)27-6-2)22-15-16(3)28-18-10-8-7-9-17(18)26-4/h7-10,16H,5-6,11-15H2,1-4H3,(H,21,22)
InChIKeyBFHZUPGNTAXVOI-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.20
Rot. Bonds7

About ethyl 4-[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate

ethyl 4-[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111502991) has the molecular formula C20H32N4O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is ethyl 4-[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111502991
Molecular FormulaC20H32N4O4
Molecular Weight392.50 g/mol
Exact Mass392.24
IUPAC Nameethyl 4-[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\CC(C)Oc1ccccc1OC)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C20H32N4O4/c1-5-21-19(23-11-13-24(14-12-23)20(25)27-6-2)22-15-16(3)28-18-10-8-7-9-17(18)26-4/h7-10,16H,5-6,11-15H2,1-4H3,(H,21,22)
InChIKeyBFHZUPGNTAXVOI-UHFFFAOYSA-N
XLogP2.20
TPSA75.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.20
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

N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
CID 111503471
2-[4-[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 111503653
N-cyclopropyl-2-[4-[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]piperazin-1-yl]acetamide
CID 111503577
ethyl 4-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111503306
N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111503076
ethyl 4-[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111162898
N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide
CID 111503341
4-acetyl-N'-[2-(2-chlorophenoxy)propyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 111493493
N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111503552
ethyl 4-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163451
ethyl 4-[N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162681
ethyl 4-[N-ethyl-N'-(3-hydroxy-2-methylpropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163644

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate (CID 111502991) is ethyl 4-[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate is CCN/C(=N\CC(C)Oc1ccccc1OC)N1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is BFHZUPGNTAXVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O4/c1-5-21-19(23-11-13-24(14-12-23)20(25)27-6-2)22-15-16(3)28-18-10-8-7-9-17(18)26-4/h7-10,16H,5-6,11-15H2,1-4H3,(H,21,22).
What are the key properties of ethyl 4-[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 392.50 g/mol, XLogP of 2.20, 7 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'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111502991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).