4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-prop-2-enylpiperazine-1-carboximidamide;hydroiodide

C19H31IN4O2 — CID 111303014

IUPAC4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-prop-2-enylpiperazine-1-carboximidamide;hydroiodide
SMILESC=CC/N=C(\NCC)N1CCN(Cc2cc(OC)ccc2OC)CC1.I
InChIInChI=1S/C19H30N4O2.HI/c1-5-9-21-19(20-6-2)23-12-10-22(11-13-23)15-16-14-17(24-3)7-8-18(16)25-4;/h5,7-8,14H,1,6,9-13,15H2,2-4H3,(H,20,21);1H
InChIKeyNSGXLMNLJAGPEQ-UHFFFAOYSA-N
MW474.39 g/mol
LogP2.59
Rot. Bonds7

About 4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-prop-2-enylpiperazine-1-carboximidamide;hydroiodide

4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-prop-2-enylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111303014) has the molecular formula C19H31IN4O2 and a molecular weight of 474.39 g/mol. Its IUPAC name is 4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-prop-2-enylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-prop-2-enylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111303014
Molecular FormulaC19H31IN4O2
Molecular Weight474.39 g/mol
Exact Mass474.15
IUPAC Name4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-prop-2-enylpiperazine-1-carboximidamide;hydroiodide
SMILESC=CC/N=C(\NCC)N1CCN(Cc2cc(OC)ccc2OC)CC1.I
InChIInChI=1S/C19H30N4O2.HI/c1-5-9-21-19(20-6-2)23-12-10-22(11-13-23)15-16-14-17(24-3)7-8-18(16)25-4;/h5,7-8,14H,1,6,9-13,15H2,2-4H3,(H,20,21);1H
InChIKeyNSGXLMNLJAGPEQ-UHFFFAOYSA-N
XLogP2.59
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 52.59
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[(1-methylpyrrolidin-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111303176
4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-(5-methoxypentyl)piperazine-1-carboximidamide;hydroiodide
CID 111303478
N-tert-butyl-2-[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111303140
methyl 3-[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-2-methylpropanoate
CID 111303317
4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111303507
4-[[[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111303108
4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-propylpiperazine-1-carboximidamide
CID 111303223
4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]piperazine-1-carboximidamide
CID 111303001
ethyl 4-[N'-[2-(2,5-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163371
4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-prop-2-ynylpiperazine-1-carboximidamide
CID 111303247
4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111303030
4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide
CID 111303041

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-prop-2-enylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-prop-2-enylpiperazine-1-carboximidamide;hydroiodide (CID 111303014) is 4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-prop-2-enylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-prop-2-enylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-prop-2-enylpiperazine-1-carboximidamide;hydroiodide is C=CC/N=C(\NCC)N1CCN(Cc2cc(OC)ccc2OC)CC1.I.
What is the InChIKey of 4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-prop-2-enylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is NSGXLMNLJAGPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2.HI/c1-5-9-21-19(20-6-2)23-12-10-22(11-13-23)15-16-14-17(24-3)7-8-18(16)25-4;/h5,7-8,14H,1,6,9-13,15H2,2-4H3,(H,20,21);1H.
What are the key properties of 4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-prop-2-enylpiperazine-1-carboximidamide;hydroiodide?
4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-prop-2-enylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 474.39 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-prop-2-enylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111303014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).