N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

C19H30N6O2 — CID 109433497

IUPACN-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESCC/N=C(/NC1C2CCOC2C1(C)C)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C19H30N6O2/c1-5-20-18(22-16-14-6-9-27-17(14)19(16,2)3)24-7-8-25(15(26)12-24)13-10-21-23(4)11-13/h10-11,14,16-17H,5-9,12H2,1-4H3,(H,20,22)
InChIKeyDHJUIBHLXFVYPC-UHFFFAOYSA-N
MW374.49 g/mol
LogP0.85
Rot. Bonds3

About N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (PubChem CID 109433497) has the molecular formula C19H30N6O2 and a molecular weight of 374.49 g/mol. Its IUPAC name is N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
PubChem CID109433497
Molecular FormulaC19H30N6O2
Molecular Weight374.49 g/mol
Exact Mass374.24
IUPAC NameN-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESCC/N=C(/NC1C2CCOC2C1(C)C)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C19H30N6O2/c1-5-20-18(22-16-14-6-9-27-17(14)19(16,2)3)24-7-8-25(15(26)12-24)13-10-21-23(4)11-13/h10-11,14,16-17H,5-9,12H2,1-4H3,(H,20,22)
InChIKeyDHJUIBHLXFVYPC-UHFFFAOYSA-N
XLogP0.85
TPSA74.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
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-(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
4-cyclopropyl-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethyl-3-oxopiperazine-1-carboximidamide
CID 119162776
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(oxolan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 109435774
N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 119162466
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide
CID 109433357
N-ethyl-N'-hexyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435271
N'-(2,2-dicyclopropylethyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109436578
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide;hydroiodide
CID 109433356
N-hexyl-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435527
N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[(1-methylpyrrolidin-3-yl)methyl]-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435248
N'-(2,2-difluoroethyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434098
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-prop-2-enylpiperazine-1-carboximidamide;hydroiodide
CID 109433664

Frequently Asked Questions

What is the IUPAC name of N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The IUPAC name of N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (CID 109433497) is N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is CC/N=C(/NC1C2CCOC2C1(C)C)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The InChIKey is DHJUIBHLXFVYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O2/c1-5-20-18(22-16-14-6-9-27-17(14)19(16,2)3)24-7-8-25(15(26)12-24)13-10-21-23(4)11-13/h10-11,14,16-17H,5-9,12H2,1-4H3,(H,20,22).
What are the key properties of N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide has a molecular weight of 374.49 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-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109433497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).