N-(3-methoxy-2,2,3-trimethylcyclobutyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

C18H30N6O2 — CID 109435377

IUPACN-(3-methoxy-2,2,3-trimethylcyclobutyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(/NC1CC(C)(OC)C1(C)C)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C18H30N6O2/c1-17(2)14(9-18(17,3)26-6)21-16(19-4)23-7-8-24(15(25)12-23)13-10-20-22(5)11-13/h10-11,14H,7-9,12H2,1-6H3,(H,19,21)
InChIKeyQQMZJJDSSZUADY-UHFFFAOYSA-N
MW362.48 g/mol
LogP0.85
Rot. Bonds3

About N-(3-methoxy-2,2,3-trimethylcyclobutyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

N-(3-methoxy-2,2,3-trimethylcyclobutyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (PubChem CID 109435377) has the molecular formula C18H30N6O2 and a molecular weight of 362.48 g/mol. Its IUPAC name is N-(3-methoxy-2,2,3-trimethylcyclobutyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-(3-methoxy-2,2,3-trimethylcyclobutyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
PubChem CID109435377
Molecular FormulaC18H30N6O2
Molecular Weight362.48 g/mol
Exact Mass362.24
IUPAC NameN-(3-methoxy-2,2,3-trimethylcyclobutyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(/NC1CC(C)(OC)C1(C)C)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C18H30N6O2/c1-17(2)14(9-18(17,3)26-6)21-16(19-4)23-7-8-24(15(25)12-23)13-10-20-22(5)11-13/h10-11,14H,7-9,12H2,1-6H3,(H,19,21)
InChIKeyQQMZJJDSSZUADY-UHFFFAOYSA-N
XLogP0.85
TPSA74.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 50.85
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'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide
CID 109433357
N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435872
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide;hydroiodide
CID 109433356
N-(2,2-difluoroethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434389
N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436457
N-cyclohexyl-2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]acetamide
CID 109436435
N-(2-ethylsulfonylethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109432725
N-hexyl-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435527
N'-methyl-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436039
N'-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436029
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(1-phenylcyclobutyl)methyl]piperazine-1-carboximidamide
CID 109433853
N-[2-(4-methoxyphenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109433935

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-2,2,3-trimethylcyclobutyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The IUPAC name of N-(3-methoxy-2,2,3-trimethylcyclobutyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (CID 109435377) is N-(3-methoxy-2,2,3-trimethylcyclobutyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for N-(3-methoxy-2,2,3-trimethylcyclobutyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for N-(3-methoxy-2,2,3-trimethylcyclobutyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is C/N=C(/NC1CC(C)(OC)C1(C)C)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N-(3-methoxy-2,2,3-trimethylcyclobutyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The InChIKey is QQMZJJDSSZUADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O2/c1-17(2)14(9-18(17,3)26-6)21-16(19-4)23-7-8-24(15(25)12-23)13-10-20-22(5)11-13/h10-11,14H,7-9,12H2,1-6H3,(H,19,21).
What are the key properties of N-(3-methoxy-2,2,3-trimethylcyclobutyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
N-(3-methoxy-2,2,3-trimethylcyclobutyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide has a molecular weight of 362.48 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-2,2,3-trimethylcyclobutyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109435377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).