N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide

C24H39IN6O2 — CID 109402202

IUPACN-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESCCc1nn(C)c(CC)c1CN/C(=N\C)N1CCN(Cc2cc(OC)ccc2OC)CC1.I
InChIInChI=1S/C24H38N6O2.HI/c1-7-21-20(22(8-2)28(4)27-21)16-26-24(25-3)30-13-11-29(12-14-30)17-18-15-19(31-5)9-10-23(18)32-6;/h9-10,15H,7-8,11-14,16-17H2,1-6H3,(H,25,26);1H
InChIKeyLFJAVVZWUSESJO-UHFFFAOYSA-N
MW570.52 g/mol
LogP3.07
Rot. Bonds8

About N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide

N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 109402202) has the molecular formula C24H39IN6O2 and a molecular weight of 570.52 g/mol. Its IUPAC name is N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID109402202
Molecular FormulaC24H39IN6O2
Molecular Weight570.52 g/mol
Exact Mass570.22
IUPAC NameN-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESCCc1nn(C)c(CC)c1CN/C(=N\C)N1CCN(Cc2cc(OC)ccc2OC)CC1.I
InChIInChI=1S/C24H38N6O2.HI/c1-7-21-20(22(8-2)28(4)27-21)16-26-24(25-3)30-13-11-29(12-14-30)17-18-15-19(31-5)9-10-23(18)32-6;/h9-10,15H,7-8,11-14,16-17H2,1-6H3,(H,25,26);1H
InChIKeyLFJAVVZWUSESJO-UHFFFAOYSA-N
XLogP3.07
TPSA67.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.52
LogP ≤ 53.07
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

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-[2-(4-methoxyphenyl)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111303104
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
1-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methylguanidine;hydroiodide
CID 109404806
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-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylpiperazine-1-carboximidamide
CID 111303017
4-[(2,5-dimethoxyphenyl)methyl]-N-(1H-indol-2-ylmethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111303194
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
4-[(2,5-dimethoxyphenyl)methyl]-N-[3-(methanesulfonamido)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111303544

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 109402202) is N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is CCc1nn(C)c(CC)c1CN/C(=N\C)N1CCN(Cc2cc(OC)ccc2OC)CC1.I.
What is the InChIKey of N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is LFJAVVZWUSESJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N6O2.HI/c1-7-21-20(22(8-2)28(4)27-21)16-26-24(25-3)30-13-11-29(12-14-30)17-18-15-19(31-5)9-10-23(18)32-6;/h9-10,15H,7-8,11-14,16-17H2,1-6H3,(H,25,26);1H.
What are the key properties of N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 570.52 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109402202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).