1-[(2-tert-butyloxan-3-yl)methyl]-3-[[3-(difluoromethoxy)phenyl]methyl]-2-methylguanidine

C20H31F2N3O2 — CID 111623978

IUPAC1-[(2-tert-butyloxan-3-yl)methyl]-3-[[3-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1cccc(OC(F)F)c1)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C20H31F2N3O2/c1-20(2,3)17-15(8-6-10-26-17)13-25-19(23-4)24-12-14-7-5-9-16(11-14)27-18(21)22/h5,7,9,11,15,17-18H,6,8,10,12-13H2,1-4H3,(H2,23,24,25)
InChIKeyCANJXHFMMDBWMQ-UHFFFAOYSA-N
MW383.48 g/mol
LogP3.79
Rot. Bonds6

About 1-[(2-tert-butyloxan-3-yl)methyl]-3-[[3-(difluoromethoxy)phenyl]methyl]-2-methylguanidine

1-[(2-tert-butyloxan-3-yl)methyl]-3-[[3-(difluoromethoxy)phenyl]methyl]-2-methylguanidine (PubChem CID 111623978) has the molecular formula C20H31F2N3O2 and a molecular weight of 383.48 g/mol. Its IUPAC name is 1-[(2-tert-butyloxan-3-yl)methyl]-3-[[3-(difluoromethoxy)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(2-tert-butyloxan-3-yl)methyl]-3-[[3-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
PubChem CID111623978
Molecular FormulaC20H31F2N3O2
Molecular Weight383.48 g/mol
Exact Mass383.24
IUPAC Name1-[(2-tert-butyloxan-3-yl)methyl]-3-[[3-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1cccc(OC(F)F)c1)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C20H31F2N3O2/c1-20(2,3)17-15(8-6-10-26-17)13-25-19(23-4)24-12-14-7-5-9-16(11-14)27-18(21)22/h5,7,9,11,15,17-18H,6,8,10,12-13H2,1-4H3,(H2,23,24,25)
InChIKeyCANJXHFMMDBWMQ-UHFFFAOYSA-N
XLogP3.79
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(2-tert-butyloxan-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111624399
3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111624097
N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111622855
3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111623127
N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
CID 111623318
1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407911
N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111623583
N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111624329
1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111623421
1-[(2-tert-butyloxan-3-yl)methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
CID 111623671
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111623179
1-[(2-tert-butyloxan-3-yl)methyl]-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine
CID 111624384

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-3-[[3-(difluoromethoxy)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-3-[[3-(difluoromethoxy)phenyl]methyl]-2-methylguanidine (CID 111623978) is 1-[(2-tert-butyloxan-3-yl)methyl]-3-[[3-(difluoromethoxy)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(2-tert-butyloxan-3-yl)methyl]-3-[[3-(difluoromethoxy)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[(2-tert-butyloxan-3-yl)methyl]-3-[[3-(difluoromethoxy)phenyl]methyl]-2-methylguanidine is C/N=C(\NCc1cccc(OC(F)F)c1)NCC1CCCOC1C(C)(C)C.
What is the InChIKey of 1-[(2-tert-butyloxan-3-yl)methyl]-3-[[3-(difluoromethoxy)phenyl]methyl]-2-methylguanidine?
The InChIKey is CANJXHFMMDBWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F2N3O2/c1-20(2,3)17-15(8-6-10-26-17)13-25-19(23-4)24-12-14-7-5-9-16(11-14)27-18(21)22/h5,7,9,11,15,17-18H,6,8,10,12-13H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-[(2-tert-butyloxan-3-yl)methyl]-3-[[3-(difluoromethoxy)phenyl]methyl]-2-methylguanidine?
1-[(2-tert-butyloxan-3-yl)methyl]-3-[[3-(difluoromethoxy)phenyl]methyl]-2-methylguanidine has a molecular weight of 383.48 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyloxan-3-yl)methyl]-3-[[3-(difluoromethoxy)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111623978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).