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

C18H29IN4O3 — CID 111164164

IUPACethyl 4-[N-[[2-(methoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCN(/C(=N/C)NCc2ccccc2COC)CC1.I
InChIInChI=1S/C18H28N4O3.HI/c1-4-25-18(23)22-11-9-21(10-12-22)17(19-2)20-13-15-7-5-6-8-16(15)14-24-3;/h5-8H,4,9-14H2,1-3H3,(H,19,20);1H
InChIKeyQJCVAUYOQRGUTL-UHFFFAOYSA-N
MW476.36 g/mol
LogP2.30
Rot. Bonds5

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

ethyl 4-[N-[[2-(methoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111164164) has the molecular formula C18H29IN4O3 and a molecular weight of 476.36 g/mol. Its IUPAC name is ethyl 4-[N-[[2-(methoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[N-[[2-(methoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111164164
Molecular FormulaC18H29IN4O3
Molecular Weight476.36 g/mol
Exact Mass476.13
IUPAC Nameethyl 4-[N-[[2-(methoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCN(/C(=N/C)NCc2ccccc2COC)CC1.I
InChIInChI=1S/C18H28N4O3.HI/c1-4-25-18(23)22-11-9-21(10-12-22)17(19-2)20-13-15-7-5-6-8-16(15)14-24-3;/h5-8H,4,9-14H2,1-3H3,(H,19,20);1H
InChIKeyQJCVAUYOQRGUTL-UHFFFAOYSA-N
XLogP2.30
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 52.30
H-Bond Donors ≤ 51
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'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111164113
ethyl 4-[N-[(2,3-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164128
N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205962
ethyl 4-[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163672
ethyl 4-[N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163542
ethyl 4-[N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164615
ethyl 4-[N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164650
ethyl 4-[N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162645
N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723934
ethyl 4-[N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163268
ethyl 4-[N'-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163456
ethyl 1-[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157737

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-[[2-(methoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[N-[[2-(methoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111164164) is ethyl 4-[N-[[2-(methoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[N-[[2-(methoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[N-[[2-(methoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide is CCOC(=O)N1CCN(/C(=N/C)NCc2ccccc2COC)CC1.I.
What is the InChIKey of ethyl 4-[N-[[2-(methoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is QJCVAUYOQRGUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3.HI/c1-4-25-18(23)22-11-9-21(10-12-22)17(19-2)20-13-15-7-5-6-8-16(15)14-24-3;/h5-8H,4,9-14H2,1-3H3,(H,19,20);1H.
What are the key properties of ethyl 4-[N-[[2-(methoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
ethyl 4-[N-[[2-(methoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 476.36 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-[[2-(methoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111164164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).