4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide;hydroiodide

C22H35IN6O3 — CID 111303030

IUPAC4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCc1nc(C)no1)N1CCN(Cc2cc(OC)ccc2OC)CC1.I
InChIInChI=1S/C22H34N6O3.HI/c1-5-23-22(24-10-6-7-21-25-17(2)26-31-21)28-13-11-27(12-14-28)16-18-15-19(29-3)8-9-20(18)30-4;/h8-9,15H,5-7,10-14,16H2,1-4H3,(H,23,24);1H
InChIKeyXXPUCUOLYQXTAQ-UHFFFAOYSA-N
MW558.47 g/mol
LogP2.73
Rot. Bonds9

About 4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide;hydroiodide

4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111303030) has the molecular formula C22H35IN6O3 and a molecular weight of 558.47 g/mol. Its IUPAC name is 4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111303030
Molecular FormulaC22H35IN6O3
Molecular Weight558.47 g/mol
Exact Mass558.18
IUPAC Name4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCc1nc(C)no1)N1CCN(Cc2cc(OC)ccc2OC)CC1.I
InChIInChI=1S/C22H34N6O3.HI/c1-5-23-22(24-10-6-7-21-25-17(2)26-31-21)28-13-11-27(12-14-28)16-18-15-19(29-3)8-9-20(18)30-4;/h8-9,15H,5-7,10-14,16H2,1-4H3,(H,23,24);1H
InChIKeyXXPUCUOLYQXTAQ-UHFFFAOYSA-N
XLogP2.73
TPSA88.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.47
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-(5-methoxypentyl)piperazine-1-carboximidamide;hydroiodide
CID 111303478
4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide
CID 111303041
4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-prop-2-enylpiperazine-1-carboximidamide;hydroiodide
CID 111303014
N-ethyl-N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955613
4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]piperazine-1-carboximidamide
CID 111303001
methyl 1-[N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252170
N-ethyl-4-(2-methoxyphenyl)-N'-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazine-1-carboximidamide
CID 111133787
4-acetyl-N-ethyl-N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]piperazine-1-carboximidamide;hydroiodide
CID 110962820
4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[(1-methylpyrrolidin-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111303176
N-tert-butyl-2-[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111303140
ethyl 4-[N'-[2-(2,5-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163371
methyl 3-[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-2-methylpropanoate
CID 111303317

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide;hydroiodide (CID 111303030) is 4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCc1nc(C)no1)N1CCN(Cc2cc(OC)ccc2OC)CC1.I.
What is the InChIKey of 4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is XXPUCUOLYQXTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O3.HI/c1-5-23-22(24-10-6-7-21-25-17(2)26-31-21)28-13-11-27(12-14-28)16-18-15-19(29-3)8-9-20(18)30-4;/h8-9,15H,5-7,10-14,16H2,1-4H3,(H,23,24);1H.
What are the key properties of 4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide;hydroiodide?
4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 558.47 g/mol, XLogP of 2.73, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111303030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).