ethyl 4-[N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide

C20H33IN4O5 — CID 111162681

IUPACethyl 4-[N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CC(O)c1cc(OC)ccc1OC)N1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C20H32N4O5.HI/c1-5-21-19(23-9-11-24(12-10-23)20(26)29-6-2)22-14-17(25)16-13-15(27-3)7-8-18(16)28-4;/h7-8,13,17,25H,5-6,9-12,14H2,1-4H3,(H,21,22);1H
InChIKeyMJDKTWQOUCXKGU-UHFFFAOYSA-N
MW536.41 g/mol
LogP2.09
Rot. Bonds7

About ethyl 4-[N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide

ethyl 4-[N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111162681) has the molecular formula C20H33IN4O5 and a molecular weight of 536.41 g/mol. Its IUPAC name is ethyl 4-[N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111162681
Molecular FormulaC20H33IN4O5
Molecular Weight536.41 g/mol
Exact Mass536.15
IUPAC Nameethyl 4-[N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CC(O)c1cc(OC)ccc1OC)N1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C20H32N4O5.HI/c1-5-21-19(23-9-11-24(12-10-23)20(26)29-6-2)22-14-17(25)16-13-15(27-3)7-8-18(16)28-4;/h7-8,13,17,25H,5-6,9-12,14H2,1-4H3,(H,21,22);1H
InChIKeyMJDKTWQOUCXKGU-UHFFFAOYSA-N
XLogP2.09
TPSA95.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.41
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111164932
ethyl 4-[N'-[2-(2,5-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163371
N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109486169
N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263568
N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111996048
ethyl 4-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163451
tert-butyl 4-[N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111058415
N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109480867
ethyl 4-[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111502991
ethyl 4-[N-ethyl-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164794
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]guanidine;hydroiodide
CID 111991118
ethyl 4-[N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164294

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111162681) is ethyl 4-[N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide is CCN/C(=N\CC(O)c1cc(OC)ccc1OC)N1CCN(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 4-[N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is MJDKTWQOUCXKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O5.HI/c1-5-21-19(23-9-11-24(12-10-23)20(26)29-6-2)22-14-17(25)16-13-15(27-3)7-8-18(16)28-4;/h7-8,13,17,25H,5-6,9-12,14H2,1-4H3,(H,21,22);1H.
What are the key properties of ethyl 4-[N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
ethyl 4-[N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 536.41 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111162681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).