N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(3-propoxyphenyl)ethyl]piperazine-1-carboximidamide

C21H30N6O2 — CID 109433117

IUPACN'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(3-propoxyphenyl)ethyl]piperazine-1-carboximidamide
SMILESCCCOc1cccc(CCN/C(=N\C)N2CCN(c3cnn(C)c3)C(=O)C2)c1
InChIInChI=1S/C21H30N6O2/c1-4-12-29-19-7-5-6-17(13-19)8-9-23-21(22-2)26-10-11-27(20(28)16-26)18-14-24-25(3)15-18/h5-7,13-15H,4,8-12,16H2,1-3H3,(H,22,23)
InChIKeySQFKSUUMSQKVQX-UHFFFAOYSA-N
MW398.51 g/mol
LogP1.68
Rot. Bonds7

About N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(3-propoxyphenyl)ethyl]piperazine-1-carboximidamide

N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(3-propoxyphenyl)ethyl]piperazine-1-carboximidamide (PubChem CID 109433117) has the molecular formula C21H30N6O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(3-propoxyphenyl)ethyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(3-propoxyphenyl)ethyl]piperazine-1-carboximidamide
PubChem CID109433117
Molecular FormulaC21H30N6O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC NameN'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(3-propoxyphenyl)ethyl]piperazine-1-carboximidamide
SMILESCCCOc1cccc(CCN/C(=N\C)N2CCN(c3cnn(C)c3)C(=O)C2)c1
InChIInChI=1S/C21H30N6O2/c1-4-12-29-19-7-5-6-17(13-19)8-9-23-21(22-2)26-10-11-27(20(28)16-26)18-14-24-25(3)15-18/h5-7,13-15H,4,8-12,16H2,1-3H3,(H,22,23)
InChIKeySQFKSUUMSQKVQX-UHFFFAOYSA-N
XLogP1.68
TPSA74.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.68
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-[2-(4-butoxyphenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434025
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[2-(3-propoxyphenyl)ethyl]piperazine-1-carboximidamide
CID 109436071
N-[(3-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434491
N-[2-(4-methoxyphenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109433935
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide
CID 109433357
N-[2-(3,4-difluorophenoxy)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109432563
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide;hydroiodide
CID 109433356
N-[3-(3,5-dimethoxyphenoxy)propyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435843
N-ethyl-N'-[[3-(3-methoxypropoxy)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435608
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 109434417
N'-methyl-N-[4-(4-methylphenoxy)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435045
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(2-thiophen-3-ylethyl)piperazine-1-carboximidamide
CID 109433733

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(3-propoxyphenyl)ethyl]piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(3-propoxyphenyl)ethyl]piperazine-1-carboximidamide (CID 109433117) is N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(3-propoxyphenyl)ethyl]piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(3-propoxyphenyl)ethyl]piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(3-propoxyphenyl)ethyl]piperazine-1-carboximidamide is CCCOc1cccc(CCN/C(=N\C)N2CCN(c3cnn(C)c3)C(=O)C2)c1.
What is the InChIKey of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(3-propoxyphenyl)ethyl]piperazine-1-carboximidamide?
The InChIKey is SQFKSUUMSQKVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2/c1-4-12-29-19-7-5-6-17(13-19)8-9-23-21(22-2)26-10-11-27(20(28)16-26)18-14-24-25(3)15-18/h5-7,13-15H,4,8-12,16H2,1-3H3,(H,22,23).
What are the key properties of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(3-propoxyphenyl)ethyl]piperazine-1-carboximidamide?
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(3-propoxyphenyl)ethyl]piperazine-1-carboximidamide has a molecular weight of 398.51 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(3-propoxyphenyl)ethyl]piperazine-1-carboximidamide is sourced from PubChem (CID 109433117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).