ethyl 4-[N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide

C21H35IN4O4 — CID 111164190

IUPACethyl 4-[N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCOCCOCc1cccc(CN/C(=N\C)N2CCN(C(=O)OCC)CC2)c1.I
InChIInChI=1S/C21H34N4O4.HI/c1-4-27-13-14-28-17-19-8-6-7-18(15-19)16-23-20(22-3)24-9-11-25(12-10-24)21(26)29-5-2;/h6-8,15H,4-5,9-14,16-17H2,1-3H3,(H,22,23);1H
InChIKeyZJMUWFHZJXFHAG-UHFFFAOYSA-N
MW534.44 g/mol
LogP2.71
Rot. Bonds9

About ethyl 4-[N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide

ethyl 4-[N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111164190) has the molecular formula C21H35IN4O4 and a molecular weight of 534.44 g/mol. Its IUPAC name is ethyl 4-[N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111164190
Molecular FormulaC21H35IN4O4
Molecular Weight534.44 g/mol
Exact Mass534.17
IUPAC Nameethyl 4-[N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCOCCOCc1cccc(CN/C(=N\C)N2CCN(C(=O)OCC)CC2)c1.I
InChIInChI=1S/C21H34N4O4.HI/c1-4-27-13-14-28-17-19-8-6-7-18(15-19)16-23-20(22-3)24-9-11-25(12-10-24)21(26)29-5-2;/h6-8,15H,4-5,9-14,16-17H2,1-3H3,(H,22,23);1H
InChIKeyZJMUWFHZJXFHAG-UHFFFAOYSA-N
XLogP2.71
TPSA75.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.44
LogP ≤ 52.71
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111738437
N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N',4-dimethylpiperidine-1-carboximidamide
CID 111210627
ethyl 4-[N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162871
ethyl 1-[N'-methyl-N-[[3-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155382
ethyl 4-[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163002
ethyl 4-[N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163596
ethyl 4-[N-[(4-bromo-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164556
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110915556
ethyl 4-[N-[[2-(methoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164164
ethyl 4-[N-[[3-(cyclohexanecarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111162838
ethyl 4-[[N'-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328187
ethyl 4-[N'-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164274

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111164190) is ethyl 4-[N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide is CCOCCOCc1cccc(CN/C(=N\C)N2CCN(C(=O)OCC)CC2)c1.I.
What is the InChIKey of ethyl 4-[N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is ZJMUWFHZJXFHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O4.HI/c1-4-27-13-14-28-17-19-8-6-7-18(15-19)16-23-20(22-3)24-9-11-25(12-10-24)21(26)29-5-2;/h6-8,15H,4-5,9-14,16-17H2,1-3H3,(H,22,23);1H.
What are the key properties of ethyl 4-[N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
ethyl 4-[N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 534.44 g/mol, XLogP of 2.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111164190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).