N-ethyl-4-(4-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide

C22H34N6O — CID 111242405

IUPACN-ethyl-4-(4-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCc1c(C)nn(C)c1C)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C22H34N6O/c1-6-23-22(24-12-11-21-17(2)25-26(4)18(21)3)28-15-13-27(14-16-28)19-7-9-20(29-5)10-8-19/h7-10H,6,11-16H2,1-5H3,(H,23,24)
InChIKeyBEYWHIQBZXDYKV-UHFFFAOYSA-N
MW398.56 g/mol
LogP2.38
Rot. Bonds6

About N-ethyl-4-(4-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide

N-ethyl-4-(4-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide (PubChem CID 111242405) has the molecular formula C22H34N6O and a molecular weight of 398.56 g/mol. Its IUPAC name is N-ethyl-4-(4-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-4-(4-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide
PubChem CID111242405
Molecular FormulaC22H34N6O
Molecular Weight398.56 g/mol
Exact Mass398.28
IUPAC NameN-ethyl-4-(4-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCc1c(C)nn(C)c1C)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C22H34N6O/c1-6-23-22(24-12-11-21-17(2)25-26(4)18(21)3)28-15-13-27(14-16-28)19-7-9-20(29-5)10-8-19/h7-10H,6,11-16H2,1-5H3,(H,23,24)
InChIKeyBEYWHIQBZXDYKV-UHFFFAOYSA-N
XLogP2.38
TPSA57.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.56
LogP ≤ 52.38
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

4-(3-chlorophenyl)-N-ethyl-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111186613
N-ethyl-4-[3-(trifluoromethyl)phenyl]-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111233989
N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111243295
N-ethyl-4-(4-methoxyphenyl)-N'-[2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111243310
N-ethyl-4-(4-methoxyphenyl)-N'-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111243358
N-ethyl-N'-(2-imidazol-1-ylethyl)-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111243033
N-ethyl-4-methyl-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperidine-1-carboximidamide
CID 111210419
N-ethyl-4-(4-methoxyphenyl)-N'-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111242080
N-ethyl-4-(4-methoxyphenyl)-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111242561
N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111242631
N'-(3-ethoxypropyl)-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111242079
N-ethyl-N'-(2-ethylsulfonylethyl)-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111242880

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(4-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-4-(4-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide (CID 111242405) is N-ethyl-4-(4-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-4-(4-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-4-(4-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide is CCN/C(=N\CCc1c(C)nn(C)c1C)N1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of N-ethyl-4-(4-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide?
The InChIKey is BEYWHIQBZXDYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O/c1-6-23-22(24-12-11-21-17(2)25-26(4)18(21)3)28-15-13-27(14-16-28)19-7-9-20(29-5)10-8-19/h7-10H,6,11-16H2,1-5H3,(H,23,24).
What are the key properties of N-ethyl-4-(4-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide?
N-ethyl-4-(4-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide has a molecular weight of 398.56 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(4-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111242405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).