4-(4-methoxyphenyl)-N'-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide

C24H30N6O — CID 111242895

IUPAC4-(4-methoxyphenyl)-N'-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCc1cnn(-c2ccccc2)c1)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C24H30N6O/c1-25-24(26-13-12-20-18-27-30(19-20)22-6-4-3-5-7-22)29-16-14-28(15-17-29)21-8-10-23(31-2)11-9-21/h3-11,18-19H,12-17H2,1-2H3,(H,25,26)
InChIKeyBAQIIUYYYJKUQQ-UHFFFAOYSA-N
MW418.55 g/mol
LogP2.82
Rot. Bonds6

About 4-(4-methoxyphenyl)-N'-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide

4-(4-methoxyphenyl)-N'-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide (PubChem CID 111242895) has the molecular formula C24H30N6O and a molecular weight of 418.55 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-N'-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-N'-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide
PubChem CID111242895
Molecular FormulaC24H30N6O
Molecular Weight418.55 g/mol
Exact Mass418.25
IUPAC Name4-(4-methoxyphenyl)-N'-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCc1cnn(-c2ccccc2)c1)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C24H30N6O/c1-25-24(26-13-12-20-18-27-30(19-20)22-6-4-3-5-7-22)29-16-14-28(15-17-29)21-8-10-23(31-2)11-9-21/h3-11,18-19H,12-17H2,1-2H3,(H,25,26)
InChIKeyBAQIIUYYYJKUQQ-UHFFFAOYSA-N
XLogP2.82
TPSA57.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-4-phenyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 110962058
N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-phenylpiperazine-1-carboximidamide
CID 110961665
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
CID 111410599
N-[(4-methoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
CID 110961407
N'-methyl-4-phenyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263761
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 109434417
4-(4-methoxyphenyl)-N'-methyl-N-(4-phenylmethoxybutyl)piperazine-1-carboximidamide
CID 111242845
N-[2-(4-methoxyphenyl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205630
N'-methyl-3-morpholin-4-yl-N-[2-(1-phenylpyrazol-4-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111728499
4-benzyl-N-[2-(4-methoxyphenyl)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 110960005
4-(2-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111133316
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111182855

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-N'-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(4-methoxyphenyl)-N'-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide (CID 111242895) is 4-(4-methoxyphenyl)-N'-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(4-methoxyphenyl)-N'-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(4-methoxyphenyl)-N'-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide is C/N=C(\NCCc1cnn(-c2ccccc2)c1)N1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of 4-(4-methoxyphenyl)-N'-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide?
The InChIKey is BAQIIUYYYJKUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O/c1-25-24(26-13-12-20-18-27-30(19-20)22-6-4-3-5-7-22)29-16-14-28(15-17-29)21-8-10-23(31-2)11-9-21/h3-11,18-19H,12-17H2,1-2H3,(H,25,26).
What are the key properties of 4-(4-methoxyphenyl)-N'-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide?
4-(4-methoxyphenyl)-N'-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide has a molecular weight of 418.55 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-N'-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111242895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).