4-[(2,5-dimethoxyphenyl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylpiperazine-1-carboximidamide

C23H36N6O2 — CID 111303017

IUPAC4-[(2,5-dimethoxyphenyl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCCCn1nc(C)cc1C)N1CCN(Cc2cc(OC)ccc2OC)CC1
InChIInChI=1S/C23H36N6O2/c1-18-15-19(2)29(26-18)10-6-9-25-23(24-3)28-13-11-27(12-14-28)17-20-16-21(30-4)7-8-22(20)31-5/h7-8,15-16H,6,9-14,17H2,1-5H3,(H,24,25)
InChIKeyZBRXVKRFRLSPMF-UHFFFAOYSA-N
MW428.58 g/mol
LogP2.30
Rot. Bonds8

About 4-[(2,5-dimethoxyphenyl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylpiperazine-1-carboximidamide

4-[(2,5-dimethoxyphenyl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylpiperazine-1-carboximidamide (PubChem CID 111303017) has the molecular formula C23H36N6O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 4-[(2,5-dimethoxyphenyl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-[(2,5-dimethoxyphenyl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylpiperazine-1-carboximidamide
PubChem CID111303017
Molecular FormulaC23H36N6O2
Molecular Weight428.58 g/mol
Exact Mass428.29
IUPAC Name4-[(2,5-dimethoxyphenyl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCCCn1nc(C)cc1C)N1CCN(Cc2cc(OC)ccc2OC)CC1
InChIInChI=1S/C23H36N6O2/c1-18-15-19(2)29(26-18)10-6-9-25-23(24-3)28-13-11-27(12-14-28)17-20-16-21(30-4)7-8-22(20)31-5/h7-8,15-16H,6,9-14,17H2,1-5H3,(H,24,25)
InChIKeyZBRXVKRFRLSPMF-UHFFFAOYSA-N
XLogP2.30
TPSA67.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]piperazine-1-carboximidamide
CID 111303101
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111242149
4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-propylpiperazine-1-carboximidamide
CID 111303223
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 112803454
4-[(2,5-dimethoxyphenyl)methyl]-N-[3-(methanesulfonamido)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111303544
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
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-prop-2-ynylpiperazine-1-carboximidamide
CID 111303247
4-[(2,5-dimethoxyphenyl)methyl]-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111303209
N-[2-[[C-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
CID 111303059
4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide
CID 111514878

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethoxyphenyl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of 4-[(2,5-dimethoxyphenyl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylpiperazine-1-carboximidamide (CID 111303017) is 4-[(2,5-dimethoxyphenyl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-[(2,5-dimethoxyphenyl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for 4-[(2,5-dimethoxyphenyl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylpiperazine-1-carboximidamide is C/N=C(\NCCCn1nc(C)cc1C)N1CCN(Cc2cc(OC)ccc2OC)CC1.
What is the InChIKey of 4-[(2,5-dimethoxyphenyl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylpiperazine-1-carboximidamide?
The InChIKey is ZBRXVKRFRLSPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O2/c1-18-15-19(2)29(26-18)10-6-9-25-23(24-3)28-13-11-27(12-14-28)17-20-16-21(30-4)7-8-22(20)31-5/h7-8,15-16H,6,9-14,17H2,1-5H3,(H,24,25).
What are the key properties of 4-[(2,5-dimethoxyphenyl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylpiperazine-1-carboximidamide?
4-[(2,5-dimethoxyphenyl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylpiperazine-1-carboximidamide has a molecular weight of 428.58 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethoxyphenyl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 111303017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).