4-cyclopropyl-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethyl-3-oxopiperazine-1-carboximidamide

C19H32N4O2 — CID 119162776

IUPAC4-cyclopropyl-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethyl-3-oxopiperazine-1-carboximidamide
SMILESCC/N=C(/NC1C2CCCOC2C1(C)C)N1CCN(C2CC2)C(=O)C1
InChIInChI=1S/C19H32N4O2/c1-4-20-18(22-9-10-23(13-7-8-13)15(24)12-22)21-16-14-6-5-11-25-17(14)19(16,2)3/h13-14,16-17H,4-12H2,1-3H3,(H,20,21)
InChIKeyAFHIDFISFICIFX-UHFFFAOYSA-N
MW348.49 g/mol
LogP1.46
Rot. Bonds3

About 4-cyclopropyl-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethyl-3-oxopiperazine-1-carboximidamide

4-cyclopropyl-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethyl-3-oxopiperazine-1-carboximidamide (PubChem CID 119162776) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 4-cyclopropyl-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethyl-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-cyclopropyl-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethyl-3-oxopiperazine-1-carboximidamide
PubChem CID119162776
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Name4-cyclopropyl-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethyl-3-oxopiperazine-1-carboximidamide
SMILESCC/N=C(/NC1C2CCCOC2C1(C)C)N1CCN(C2CC2)C(=O)C1
InChIInChI=1S/C19H32N4O2/c1-4-20-18(22-9-10-23(13-7-8-13)15(24)12-22)21-16-14-6-5-11-25-17(14)19(16,2)3/h13-14,16-17H,4-12H2,1-3H3,(H,20,21)
InChIKeyAFHIDFISFICIFX-UHFFFAOYSA-N
XLogP1.46
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-cyclopropyl-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethyl-3-oxopiperazine-1-carboximidamide with MolForge

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Related Compounds

4-cyclopropyl-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methyl-3-oxopiperazine-1-carboximidamide
CID 119162770
N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide
CID 119161440
methyl 1-[N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 119161277
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
N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119162471
N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide
CID 119162692
N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 119162466
1-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-ethylguanidine
CID 119163109
N'-ethyl-4-(oxolane-2-carbonyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide
CID 109402201
1-cyclobutyl-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-ethylguanidine;hydroiodide
CID 119154557
ethyl 1-[N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 119161217
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

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethyl-3-oxopiperazine-1-carboximidamide?
The IUPAC name of 4-cyclopropyl-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethyl-3-oxopiperazine-1-carboximidamide (CID 119162776) is 4-cyclopropyl-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethyl-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for 4-cyclopropyl-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethyl-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for 4-cyclopropyl-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethyl-3-oxopiperazine-1-carboximidamide is CC/N=C(/NC1C2CCCOC2C1(C)C)N1CCN(C2CC2)C(=O)C1.
What is the InChIKey of 4-cyclopropyl-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethyl-3-oxopiperazine-1-carboximidamide?
The InChIKey is AFHIDFISFICIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-4-20-18(22-9-10-23(13-7-8-13)15(24)12-22)21-16-14-6-5-11-25-17(14)19(16,2)3/h13-14,16-17H,4-12H2,1-3H3,(H,20,21).
What are the key properties of 4-cyclopropyl-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethyl-3-oxopiperazine-1-carboximidamide?
4-cyclopropyl-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethyl-3-oxopiperazine-1-carboximidamide has a molecular weight of 348.49 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethyl-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 119162776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).