4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-(2-quinolin-8-ylethyl)piperazine-1-carboximidamide;hydroiodide

C26H34IN5O2 — CID 111303456

IUPAC4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-(2-quinolin-8-ylethyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCc1cccc2cccnc12)N1CCN(Cc2cc(OC)ccc2OC)CC1.I
InChIInChI=1S/C26H33N5O2.HI/c1-27-26(29-13-11-21-7-4-6-20-8-5-12-28-25(20)21)31-16-14-30(15-17-31)19-22-18-23(32-2)9-10-24(22)33-3;/h4-10,12,18H,11,13-17,19H2,1-3H3,(H,27,29);1H
InChIKeyKOXNYYDSAKQTGX-UHFFFAOYSA-N
MW575.50 g/mol
LogP3.81
Rot. Bonds7

About 4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-(2-quinolin-8-ylethyl)piperazine-1-carboximidamide;hydroiodide

4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-(2-quinolin-8-ylethyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111303456) has the molecular formula C26H34IN5O2 and a molecular weight of 575.50 g/mol. Its IUPAC name is 4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-(2-quinolin-8-ylethyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-(2-quinolin-8-ylethyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111303456
Molecular FormulaC26H34IN5O2
Molecular Weight575.50 g/mol
Exact Mass575.18
IUPAC Name4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-(2-quinolin-8-ylethyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCc1cccc2cccnc12)N1CCN(Cc2cc(OC)ccc2OC)CC1.I
InChIInChI=1S/C26H33N5O2.HI/c1-27-26(29-13-11-21-7-4-6-20-8-5-12-28-25(20)21)31-16-14-30(15-17-31)19-22-18-23(32-2)9-10-24(22)33-3;/h4-10,12,18H,11,13-17,19H2,1-3H3,(H,27,29);1H
InChIKeyKOXNYYDSAKQTGX-UHFFFAOYSA-N
XLogP3.81
TPSA62.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.50
LogP ≤ 53.81
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

4-[(2,5-dimethoxyphenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111303104
4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-propylpiperazine-1-carboximidamide
CID 111303223
4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-prop-2-ynylpiperazine-1-carboximidamide
CID 111303247
N'-methyl-4-pyrimidin-2-yl-N-(2-quinolin-8-ylethyl)piperazine-1-carboximidamide
CID 111207422
4-[(2,5-dimethoxyphenyl)methyl]-N-(3-ethoxypropyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111303306
4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-(2-methylsulfonylethyl)piperazine-1-carboximidamide
CID 111303297
N-[2-[[C-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
CID 111303059
4-(2-hydroxyphenyl)-N'-methyl-N-(2-quinolin-8-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111186227
4-[(2,5-dimethoxyphenyl)methyl]-N-[3-(methanesulfonamido)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111303544
2-[[C-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111303042
4-[(2,5-dimethoxyphenyl)methyl]-N-(1H-indol-2-ylmethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111303194
4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]piperazine-1-carboximidamide
CID 111303101

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-(2-quinolin-8-ylethyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-(2-quinolin-8-ylethyl)piperazine-1-carboximidamide;hydroiodide (CID 111303456) is 4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-(2-quinolin-8-ylethyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-(2-quinolin-8-ylethyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-(2-quinolin-8-ylethyl)piperazine-1-carboximidamide;hydroiodide is C/N=C(/NCCc1cccc2cccnc12)N1CCN(Cc2cc(OC)ccc2OC)CC1.I.
What is the InChIKey of 4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-(2-quinolin-8-ylethyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is KOXNYYDSAKQTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2.HI/c1-27-26(29-13-11-21-7-4-6-20-8-5-12-28-25(20)21)31-16-14-30(15-17-31)19-22-18-23(32-2)9-10-24(22)33-3;/h4-10,12,18H,11,13-17,19H2,1-3H3,(H,27,29);1H.
What are the key properties of 4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-(2-quinolin-8-ylethyl)piperazine-1-carboximidamide;hydroiodide?
4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-(2-quinolin-8-ylethyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 575.50 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-(2-quinolin-8-ylethyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111303456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).