1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine

C17H31N5O — CID 111624440

IUPAC1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccnn1C)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C17H31N5O/c1-17(2,3)15-13(7-6-10-23-15)11-19-16(18-4)20-12-14-8-9-21-22(14)5/h8-9,13,15H,6-7,10-12H2,1-5H3,(H2,18,19,20)
InChIKeySBSATEVLLQDBJR-UHFFFAOYSA-N
MW321.47 g/mol
LogP1.93
Rot. Bonds4

About 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine

1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine (PubChem CID 111624440) has the molecular formula C17H31N5O and a molecular weight of 321.47 g/mol. Its IUPAC name is 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
PubChem CID111624440
Molecular FormulaC17H31N5O
Molecular Weight321.47 g/mol
Exact Mass321.25
IUPAC Name1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccnn1C)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C17H31N5O/c1-17(2,3)15-13(7-6-10-23-15)11-19-16(18-4)20-12-14-8-9-21-22(14)5/h8-9,13,15H,6-7,10-12H2,1-5H3,(H2,18,19,20)
InChIKeySBSATEVLLQDBJR-UHFFFAOYSA-N
XLogP1.93
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(5-bromothiophen-2-yl)methyl]-3-[(2-tert-butyloxan-3-yl)methyl]-2-methylguanidine
CID 111623106
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111956101
1-[(4-bromothiophen-2-yl)methyl]-3-[(2-tert-butyloxan-3-yl)methyl]-2-methylguanidine
CID 111624324
2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111955773
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111623983
1-(2-cyclopropylethyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111604969
2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955772
1-[(2-tert-butyloxan-3-yl)methyl]-2,3-dimethylguanidine
CID 111428538
1-[(2-tert-butyloxan-3-yl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111623272
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111623017
1-[(4-butylcyclohexyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954152
1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylguanidine
CID 119141335

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine (CID 111624440) is 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine is C/N=C(\NCc1ccnn1C)NCC1CCCOC1C(C)(C)C.
What is the InChIKey of 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The InChIKey is SBSATEVLLQDBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O/c1-17(2,3)15-13(7-6-10-23-15)11-19-16(18-4)20-12-14-8-9-21-22(14)5/h8-9,13,15H,6-7,10-12H2,1-5H3,(H2,18,19,20).
What are the key properties of 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine has a molecular weight of 321.47 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111624440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).