N-ethyl-N'-[3-(4-methoxyphenoxy)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

C21H30N6O3 — CID 109435321

IUPACN-ethyl-N'-[3-(4-methoxyphenoxy)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESCCN/C(=N\CCCOc1ccc(OC)cc1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C21H30N6O3/c1-4-22-21(23-10-5-13-30-19-8-6-18(29-3)7-9-19)26-11-12-27(20(28)16-26)17-14-24-25(2)15-17/h6-9,14-15H,4-5,10-13,16H2,1-3H3,(H,22,23)
InChIKeyJINPEQKPWQTROE-UHFFFAOYSA-N
MW414.51 g/mol
LogP1.51
Rot. Bonds8

About N-ethyl-N'-[3-(4-methoxyphenoxy)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

N-ethyl-N'-[3-(4-methoxyphenoxy)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (PubChem CID 109435321) has the molecular formula C21H30N6O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-ethyl-N'-[3-(4-methoxyphenoxy)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[3-(4-methoxyphenoxy)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
PubChem CID109435321
Molecular FormulaC21H30N6O3
Molecular Weight414.51 g/mol
Exact Mass414.24
IUPAC NameN-ethyl-N'-[3-(4-methoxyphenoxy)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESCCN/C(=N\CCCOc1ccc(OC)cc1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C21H30N6O3/c1-4-22-21(23-10-5-13-30-19-8-6-18(29-3)7-9-19)26-11-12-27(20(28)16-26)17-14-24-25(2)15-17/h6-9,14-15H,4-5,10-13,16H2,1-3H3,(H,22,23)
InChIKeyJINPEQKPWQTROE-UHFFFAOYSA-N
XLogP1.51
TPSA84.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 51.51
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

N-ethyl-N'-[2-(4-methylphenoxy)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435256
N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434739
N-ethyl-N'-hexyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435271
N-ethyl-N'-[4-(2-methoxyethoxy)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436635
N'-[3-(cyclopropylmethoxy)propyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434704
N'-[2-(3-chlorophenoxy)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109433061
N-ethyl-4-(1-methylpyrazol-4-yl)-N'-(2-methylsulfanylethyl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434746
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(2-phenylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide
CID 109434724
N'-(4,4-dimethylpentyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109436546
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide
CID 109435297
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[2-(3-propoxyphenyl)ethyl]piperazine-1-carboximidamide
CID 109436071
N'-(3,3-dimethylbutyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435185

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-(4-methoxyphenoxy)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[3-(4-methoxyphenoxy)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (CID 109435321) is N-ethyl-N'-[3-(4-methoxyphenoxy)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[3-(4-methoxyphenoxy)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[3-(4-methoxyphenoxy)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is CCN/C(=N\CCCOc1ccc(OC)cc1)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N-ethyl-N'-[3-(4-methoxyphenoxy)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The InChIKey is JINPEQKPWQTROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O3/c1-4-22-21(23-10-5-13-30-19-8-6-18(29-3)7-9-19)26-11-12-27(20(28)16-26)17-14-24-25(2)15-17/h6-9,14-15H,4-5,10-13,16H2,1-3H3,(H,22,23).
What are the key properties of N-ethyl-N'-[3-(4-methoxyphenoxy)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
N-ethyl-N'-[3-(4-methoxyphenoxy)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide has a molecular weight of 414.51 g/mol, XLogP of 1.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-(4-methoxyphenoxy)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109435321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).