4-(2-methoxyphenyl)-N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]piperazine-1-carboximidamide

C23H28N6O — CID 111132665

IUPAC4-(2-methoxyphenyl)-N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(-n2cccn2)cc1)N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C23H28N6O/c1-24-23(25-18-19-8-10-20(11-9-19)29-13-5-12-26-29)28-16-14-27(15-17-28)21-6-3-4-7-22(21)30-2/h3-13H,14-18H2,1-2H3,(H,24,25)
InChIKeyKEGUJNLOJZBZKA-UHFFFAOYSA-N
MW404.52 g/mol
LogP2.78
Rot. Bonds5

About 4-(2-methoxyphenyl)-N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]piperazine-1-carboximidamide

4-(2-methoxyphenyl)-N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]piperazine-1-carboximidamide (PubChem CID 111132665) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(2-methoxyphenyl)-N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]piperazine-1-carboximidamide
PubChem CID111132665
Molecular FormulaC23H28N6O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC Name4-(2-methoxyphenyl)-N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(-n2cccn2)cc1)N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C23H28N6O/c1-24-23(25-18-19-8-10-20(11-9-19)29-13-5-12-26-29)28-16-14-27(15-17-28)21-6-3-4-7-22(21)30-2/h3-13H,14-18H2,1-2H3,(H,24,25)
InChIKeyKEGUJNLOJZBZKA-UHFFFAOYSA-N
XLogP2.78
TPSA57.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 52.78
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'}

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Related Compounds

N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111133655
4-(2-methoxyphenyl)-N'-methyl-N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]piperazine-1-carboximidamide
CID 111132701
methyl 4-[[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate
CID 111132525
ethyl 4-[N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162764
4-(2-methoxyphenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111133328
6,7-dimethoxy-N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269366
N-[(3-fluorophenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111132617
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111133247
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111133246
N',3,3-trimethyl-N-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111738045
N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111132859
4-(2-methoxyphenyl)-N'-methyl-N-(3-methylbutyl)piperazine-1-carboximidamide
CID 111133651

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)-N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(2-methoxyphenyl)-N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]piperazine-1-carboximidamide (CID 111132665) is 4-(2-methoxyphenyl)-N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(2-methoxyphenyl)-N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(2-methoxyphenyl)-N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]piperazine-1-carboximidamide is C/N=C(\NCc1ccc(-n2cccn2)cc1)N1CCN(c2ccccc2OC)CC1.
What is the InChIKey of 4-(2-methoxyphenyl)-N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]piperazine-1-carboximidamide?
The InChIKey is KEGUJNLOJZBZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O/c1-24-23(25-18-19-8-10-20(11-9-19)29-13-5-12-26-29)28-16-14-27(15-17-28)21-6-3-4-7-22(21)30-2/h3-13H,14-18H2,1-2H3,(H,24,25).
What are the key properties of 4-(2-methoxyphenyl)-N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]piperazine-1-carboximidamide?
4-(2-methoxyphenyl)-N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]piperazine-1-carboximidamide has a molecular weight of 404.52 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)-N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111132665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).