ethyl 4-[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide

C22H36IN5O3 — CID 111164208

IUPACethyl 4-[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCN(/C(=N/C)NCC(c2ccccc2OC)N2CCCC2)CC1.I
InChIInChI=1S/C22H35N5O3.HI/c1-4-30-22(28)27-15-13-26(14-16-27)21(23-2)24-17-19(25-11-7-8-12-25)18-9-5-6-10-20(18)29-3;/h5-6,9-10,19H,4,7-8,11-17H2,1-3H3,(H,23,24);1H
InChIKeyWHICRYZWMYVHBV-UHFFFAOYSA-N
MW545.47 g/mol
LogP2.80
Rot. Bonds6

About ethyl 4-[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide

ethyl 4-[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111164208) has the molecular formula C22H36IN5O3 and a molecular weight of 545.47 g/mol. Its IUPAC name is ethyl 4-[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111164208
Molecular FormulaC22H36IN5O3
Molecular Weight545.47 g/mol
Exact Mass545.19
IUPAC Nameethyl 4-[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCN(/C(=N/C)NCC(c2ccccc2OC)N2CCCC2)CC1.I
InChIInChI=1S/C22H35N5O3.HI/c1-4-30-22(28)27-15-13-26(14-16-27)21(23-2)24-17-19(25-11-7-8-12-25)18-9-5-6-10-20(18)29-3;/h5-6,9-10,19H,4,7-8,11-17H2,1-3H3,(H,23,24);1H
InChIKeyWHICRYZWMYVHBV-UHFFFAOYSA-N
XLogP2.80
TPSA69.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.47
LogP ≤ 52.80
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994312
ethyl 4-[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163798
ethyl 4-[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162567
ethyl 3-(2-methoxyphenyl)-3-pyrrolidin-1-ylpropanoate
CID 64527619
3-(methoxymethyl)-N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737452
ethyl 3-(2-methoxyphenyl)-3-piperidin-1-ylpropanoate
CID 64542045
N-tert-butyl-2-[[N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111385415
1-(2-ethoxyethyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111322523
N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-2-(methylamino)acetamide
CID 120703941
2-(4-ethoxyphenyl)-N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide
CID 112504054
1-[(2-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111216472
ethyl 4-[N-[(2,3-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164128

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111164208) is ethyl 4-[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide is CCOC(=O)N1CCN(/C(=N/C)NCC(c2ccccc2OC)N2CCCC2)CC1.I.
What is the InChIKey of ethyl 4-[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is WHICRYZWMYVHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O3.HI/c1-4-30-22(28)27-15-13-26(14-16-27)21(23-2)24-17-19(25-11-7-8-12-25)18-9-5-6-10-20(18)29-3;/h5-6,9-10,19H,4,7-8,11-17H2,1-3H3,(H,23,24);1H.
What are the key properties of ethyl 4-[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
ethyl 4-[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 545.47 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111164208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).