1-[(2-tert-butyloxan-3-yl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine

C18H31F2N5O — CID 111622904

IUPAC1-[(2-tert-butyloxan-3-yl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1nccn1C(F)F)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C18H31F2N5O/c1-5-21-17(24-12-14-22-8-9-25(14)16(19)20)23-11-13-7-6-10-26-15(13)18(2,3)4/h8-9,13,15-16H,5-7,10-12H2,1-4H3,(H2,21,23,24)
InChIKeyRJLJFEUFTCLKCX-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.17
Rot. Bonds6

About 1-[(2-tert-butyloxan-3-yl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine

1-[(2-tert-butyloxan-3-yl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine (PubChem CID 111622904) has the molecular formula C18H31F2N5O and a molecular weight of 371.48 g/mol. Its IUPAC name is 1-[(2-tert-butyloxan-3-yl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[(2-tert-butyloxan-3-yl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine
PubChem CID111622904
Molecular FormulaC18H31F2N5O
Molecular Weight371.48 g/mol
Exact Mass371.25
IUPAC Name1-[(2-tert-butyloxan-3-yl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1nccn1C(F)F)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C18H31F2N5O/c1-5-21-17(24-12-14-22-8-9-25(14)16(19)20)23-11-13-7-6-10-26-15(13)18(2,3)4/h8-9,13,15-16H,5-7,10-12H2,1-4H3,(H2,21,23,24)
InChIKeyRJLJFEUFTCLKCX-UHFFFAOYSA-N
XLogP3.17
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.17
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'}

Analyze 1-[(2-tert-butyloxan-3-yl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111261303
1-cyclohexyl-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine;hydroiodide
CID 110957619
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 119120768
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111623100
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111256010
1-[(2-tert-butyloxan-3-yl)methyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide
CID 111623789
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111623809
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 111624294
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]guanidine
CID 111623276
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111622788
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111624057
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021166

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine?
The IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine (CID 111622904) is 1-[(2-tert-butyloxan-3-yl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine.
What is the SMILES notation for 1-[(2-tert-butyloxan-3-yl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine?
The canonical SMILES for 1-[(2-tert-butyloxan-3-yl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine is CCN/C(=N\Cc1nccn1C(F)F)NCC1CCCOC1C(C)(C)C.
What is the InChIKey of 1-[(2-tert-butyloxan-3-yl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine?
The InChIKey is RJLJFEUFTCLKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31F2N5O/c1-5-21-17(24-12-14-22-8-9-25(14)16(19)20)23-11-13-7-6-10-26-15(13)18(2,3)4/h8-9,13,15-16H,5-7,10-12H2,1-4H3,(H2,21,23,24).
What are the key properties of 1-[(2-tert-butyloxan-3-yl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine?
1-[(2-tert-butyloxan-3-yl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine has a molecular weight of 371.48 g/mol, XLogP of 3.17, 6 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-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine is sourced from PubChem (CID 111622904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).