1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-methylguanidine

C17H29N5O2 — CID 119161754

IUPAC1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-methylguanidine
SMILESC/N=C(\NCC(C)(O)c1cnn(C)c1)NC1C2CCOC2C1(C)C
InChIInChI=1S/C17H29N5O2/c1-16(2)13(12-6-7-24-14(12)16)21-15(18-4)19-10-17(3,23)11-8-20-22(5)9-11/h8-9,12-14,23H,6-7,10H2,1-5H3,(H2,18,19,21)
InChIKeyDBFHHHGDXSOKON-UHFFFAOYSA-N
MW335.45 g/mol
LogP0.61
Rot. Bonds4

About 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-methylguanidine

1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-methylguanidine (PubChem CID 119161754) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-methylguanidine
PubChem CID119161754
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-methylguanidine
SMILESC/N=C(\NCC(C)(O)c1cnn(C)c1)NC1C2CCOC2C1(C)C
InChIInChI=1S/C17H29N5O2/c1-16(2)13(12-6-7-24-14(12)16)21-15(18-4)19-10-17(3,23)11-8-20-22(5)9-11/h8-9,12-14,23H,6-7,10H2,1-5H3,(H2,18,19,21)
InChIKeyDBFHHHGDXSOKON-UHFFFAOYSA-N
XLogP0.61
TPSA83.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 50.61
H-Bond Donors ≤ 53
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

1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 119161755
1-(cyclobutylmethyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide
CID 119162955
1-[(4-chlorophenyl)methyl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide
CID 111755951
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methyl-3-[[2-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 119162783
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111755885
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 119161797
1-(2-cyclohexyl-2-hydroxyethyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide
CID 119155564
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
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111755941
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119153120
1-[(4,4-dimethylcyclohexyl)amino]-2-(1-methylpyrazol-4-yl)propan-2-ol
CID 111467303
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111756144

Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-methylguanidine?
The IUPAC name of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-methylguanidine (CID 119161754) is 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-methylguanidine.
What is the SMILES notation for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-methylguanidine?
The canonical SMILES for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-methylguanidine is C/N=C(\NCC(C)(O)c1cnn(C)c1)NC1C2CCOC2C1(C)C.
What is the InChIKey of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-methylguanidine?
The InChIKey is DBFHHHGDXSOKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-16(2)13(12-6-7-24-14(12)16)21-15(18-4)19-10-17(3,23)11-8-20-22(5)9-11/h8-9,12-14,23H,6-7,10H2,1-5H3,(H2,18,19,21).
What are the key properties of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-methylguanidine?
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-methylguanidine has a molecular weight of 335.45 g/mol, XLogP of 0.61, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-methylguanidine is sourced from PubChem (CID 119161754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).