N-ethyl-4-(oxolane-2-carbonyl)-N'-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide

C22H35IN4O5 — CID 111302262

IUPACN-ethyl-4-(oxolane-2-carbonyl)-N'-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(OC)cc1OC)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C22H34N4O5.HI/c1-5-23-22(24-15-16-13-19(29-3)20(30-4)14-18(16)28-2)26-10-8-25(9-11-26)21(27)17-7-6-12-31-17;/h13-14,17H,5-12,15H2,1-4H3,(H,23,24);1H
InChIKeyHQJZTQIYUJXDRZ-UHFFFAOYSA-N
MW562.45 g/mol
LogP2.12
Rot. Bonds7

About N-ethyl-4-(oxolane-2-carbonyl)-N'-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide

N-ethyl-4-(oxolane-2-carbonyl)-N'-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111302262) has the molecular formula C22H35IN4O5 and a molecular weight of 562.45 g/mol. Its IUPAC name is N-ethyl-4-(oxolane-2-carbonyl)-N'-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-(oxolane-2-carbonyl)-N'-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111302262
Molecular FormulaC22H35IN4O5
Molecular Weight562.45 g/mol
Exact Mass562.17
IUPAC NameN-ethyl-4-(oxolane-2-carbonyl)-N'-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(OC)cc1OC)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C22H34N4O5.HI/c1-5-23-22(24-15-16-13-19(29-3)20(30-4)14-18(16)28-2)26-10-8-25(9-11-26)21(27)17-7-6-12-31-17;/h13-14,17H,5-12,15H2,1-4H3,(H,23,24);1H
InChIKeyHQJZTQIYUJXDRZ-UHFFFAOYSA-N
XLogP2.12
TPSA84.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.45
LogP ≤ 52.12
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-ethyl-N'-[(2-methoxyphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301252
N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300483
N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300277
N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301866
N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301006
N'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301714
N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301462
N-ethyl-4-(oxolane-2-carbonyl)-N'-propylpiperazine-1-carboximidamide;hydroiodide
CID 111302220
N-ethyl-N'-(naphthalen-2-ylmethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300694
N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301837
N-ethyl-4-(oxolane-2-carbonyl)-N'-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111300696
N'-[(3-chlorophenyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300851

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(oxolane-2-carbonyl)-N'-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-4-(oxolane-2-carbonyl)-N'-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 111302262) is N-ethyl-4-(oxolane-2-carbonyl)-N'-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-(oxolane-2-carbonyl)-N'-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-4-(oxolane-2-carbonyl)-N'-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cc(OC)c(OC)cc1OC)N1CCN(C(=O)C2CCCO2)CC1.I.
What is the InChIKey of N-ethyl-4-(oxolane-2-carbonyl)-N'-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is HQJZTQIYUJXDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O5.HI/c1-5-23-22(24-15-16-13-19(29-3)20(30-4)14-18(16)28-2)26-10-8-25(9-11-26)21(27)17-7-6-12-31-17;/h13-14,17H,5-12,15H2,1-4H3,(H,23,24);1H.
What are the key properties of N-ethyl-4-(oxolane-2-carbonyl)-N'-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
N-ethyl-4-(oxolane-2-carbonyl)-N'-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 562.45 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(oxolane-2-carbonyl)-N'-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111302262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).