N-ethyl-N'-[(3-methyloxetan-3-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide

C22H37IN4O4 — CID 109413778

IUPACN-ethyl-N'-[(3-methyloxetan-3-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(C)COC1)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1.I
InChIInChI=1S/C22H36N4O4.HI/c1-6-23-21(24-14-22(2)15-30-16-22)26-9-7-25(8-10-26)13-17-11-18(27-3)20(29-5)19(12-17)28-4;/h11-12H,6-10,13-16H2,1-5H3,(H,23,24);1H
InChIKeyGBIRKXGSQRGSCA-UHFFFAOYSA-N
MW548.47 g/mol
LogP2.45
Rot. Bonds8

About N-ethyl-N'-[(3-methyloxetan-3-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[(3-methyloxetan-3-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 109413778) has the molecular formula C22H37IN4O4 and a molecular weight of 548.47 g/mol. Its IUPAC name is N-ethyl-N'-[(3-methyloxetan-3-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(3-methyloxetan-3-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID109413778
Molecular FormulaC22H37IN4O4
Molecular Weight548.47 g/mol
Exact Mass548.19
IUPAC NameN-ethyl-N'-[(3-methyloxetan-3-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(C)COC1)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1.I
InChIInChI=1S/C22H36N4O4.HI/c1-6-23-21(24-14-22(2)15-30-16-22)26-9-7-25(8-10-26)13-17-11-18(27-3)20(29-5)19(12-17)28-4;/h11-12H,6-10,13-16H2,1-5H3,(H,23,24);1H
InChIKeyGBIRKXGSQRGSCA-UHFFFAOYSA-N
XLogP2.45
TPSA67.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.47
LogP ≤ 52.45
H-Bond Donors ≤ 51
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'-butyl-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109413910
N'-(3-ethoxypropyl)-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 109414086
N'-(4-ethoxybutyl)-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 109414096
N-ethyl-N'-[2-(1-methylpyrazol-4-yl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109413904
N'-[2-cyclopropyl-2-(dimethylamino)ethyl]-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109413543
N-[2-[[ethylamino-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 109413560
N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955991
N-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-[(3-methyloxolan-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119160379
N-benzyl-N'-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109413856
N'-methyl-N-(2-pyrazol-1-ylethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 109413595
N'-methyl-N-(2-methylsulfanylethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 109413616
N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109413744

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(3-methyloxetan-3-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(3-methyloxetan-3-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 109413778) is N-ethyl-N'-[(3-methyloxetan-3-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(3-methyloxetan-3-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(3-methyloxetan-3-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1(C)COC1)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1.I.
What is the InChIKey of N-ethyl-N'-[(3-methyloxetan-3-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is GBIRKXGSQRGSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O4.HI/c1-6-23-21(24-14-22(2)15-30-16-22)26-9-7-25(8-10-26)13-17-11-18(27-3)20(29-5)19(12-17)28-4;/h11-12H,6-10,13-16H2,1-5H3,(H,23,24);1H.
What are the key properties of N-ethyl-N'-[(3-methyloxetan-3-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[(3-methyloxetan-3-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 548.47 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(3-methyloxetan-3-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109413778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).