4-[(2,5-dimethoxyphenyl)methyl]-N-(1H-indol-2-ylmethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

C24H32IN5O2 — CID 111303194

IUPAC4-[(2,5-dimethoxyphenyl)methyl]-N-(1H-indol-2-ylmethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1cc2ccccc2[nH]1)N1CCN(Cc2cc(OC)ccc2OC)CC1.I
InChIInChI=1S/C24H31N5O2.HI/c1-25-24(26-16-20-14-18-6-4-5-7-22(18)27-20)29-12-10-28(11-13-29)17-19-15-21(30-2)8-9-23(19)31-3;/h4-9,14-15,27H,10-13,16-17H2,1-3H3,(H,25,26);1H
InChIKeyLYSIOTFNPFBSKS-UHFFFAOYSA-N
MW549.46 g/mol
LogP3.70
Rot. Bonds6

About 4-[(2,5-dimethoxyphenyl)methyl]-N-(1H-indol-2-ylmethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

4-[(2,5-dimethoxyphenyl)methyl]-N-(1H-indol-2-ylmethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111303194) has the molecular formula C24H32IN5O2 and a molecular weight of 549.46 g/mol. Its IUPAC name is 4-[(2,5-dimethoxyphenyl)methyl]-N-(1H-indol-2-ylmethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-[(2,5-dimethoxyphenyl)methyl]-N-(1H-indol-2-ylmethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111303194
Molecular FormulaC24H32IN5O2
Molecular Weight549.46 g/mol
Exact Mass549.16
IUPAC Name4-[(2,5-dimethoxyphenyl)methyl]-N-(1H-indol-2-ylmethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1cc2ccccc2[nH]1)N1CCN(Cc2cc(OC)ccc2OC)CC1.I
InChIInChI=1S/C24H31N5O2.HI/c1-25-24(26-16-20-14-18-6-4-5-7-22(18)27-20)29-12-10-28(11-13-29)17-19-15-21(30-2)8-9-23(19)31-3;/h4-9,14-15,27H,10-13,16-17H2,1-3H3,(H,25,26);1H
InChIKeyLYSIOTFNPFBSKS-UHFFFAOYSA-N
XLogP3.70
TPSA65.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.46
LogP ≤ 53.70
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-(1H-indol-2-ylmethyl)-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111290422
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
4-[(2,5-dimethoxyphenyl)methyl]-N-(3-ethoxypropyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111303306
4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide
CID 111514878
N-[2-[[C-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
CID 111303059
2-[[C-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111303042
N-(1H-indol-2-ylmethyl)-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111210616
4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-(2-quinolin-8-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111303456
4-[(2,5-dimethoxyphenyl)methyl]-N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 111303459
4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-(2-methylsulfonylethyl)piperazine-1-carboximidamide
CID 111303297

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethoxyphenyl)methyl]-N-(1H-indol-2-ylmethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-[(2,5-dimethoxyphenyl)methyl]-N-(1H-indol-2-ylmethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 111303194) is 4-[(2,5-dimethoxyphenyl)methyl]-N-(1H-indol-2-ylmethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-[(2,5-dimethoxyphenyl)methyl]-N-(1H-indol-2-ylmethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-[(2,5-dimethoxyphenyl)methyl]-N-(1H-indol-2-ylmethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is C/N=C(/NCc1cc2ccccc2[nH]1)N1CCN(Cc2cc(OC)ccc2OC)CC1.I.
What is the InChIKey of 4-[(2,5-dimethoxyphenyl)methyl]-N-(1H-indol-2-ylmethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is LYSIOTFNPFBSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2.HI/c1-25-24(26-16-20-14-18-6-4-5-7-22(18)27-20)29-12-10-28(11-13-29)17-19-15-21(30-2)8-9-23(19)31-3;/h4-9,14-15,27H,10-13,16-17H2,1-3H3,(H,25,26);1H.
What are the key properties of 4-[(2,5-dimethoxyphenyl)methyl]-N-(1H-indol-2-ylmethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
4-[(2,5-dimethoxyphenyl)methyl]-N-(1H-indol-2-ylmethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 549.46 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethoxyphenyl)methyl]-N-(1H-indol-2-ylmethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111303194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).