3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine

C23H30FN3O2 — CID 111271519

IUPAC3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCC1(c2cccc(F)c2)CCOCC1)N(C)Cc1ccc(OC)cc1
InChIInChI=1S/C23H30FN3O2/c1-25-22(27(2)16-18-7-9-21(28-3)10-8-18)26-17-23(11-13-29-14-12-23)19-5-4-6-20(24)15-19/h4-10,15H,11-14,16-17H2,1-3H3,(H,25,26)
InChIKeyUFXIFYHPKDFQTR-UHFFFAOYSA-N
MW399.51 g/mol
LogP3.59
Rot. Bonds6

About 3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine

3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine (PubChem CID 111271519) has the molecular formula C23H30FN3O2 and a molecular weight of 399.51 g/mol. Its IUPAC name is 3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
PubChem CID111271519
Molecular FormulaC23H30FN3O2
Molecular Weight399.51 g/mol
Exact Mass399.23
IUPAC Name3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCC1(c2cccc(F)c2)CCOCC1)N(C)Cc1ccc(OC)cc1
InChIInChI=1S/C23H30FN3O2/c1-25-22(27(2)16-18-7-9-21(28-3)10-8-18)26-17-23(11-13-29-14-12-23)19-5-4-6-20(24)15-19/h4-10,15H,11-14,16-17H2,1-3H3,(H,25,26)
InChIKeyUFXIFYHPKDFQTR-UHFFFAOYSA-N
XLogP3.59
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.59
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'}

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Related Compounds

1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111288546
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111307317
3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109425132
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111287660
1-[(4-fluorophenyl)methyl]-3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine
CID 111307864
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111639391
3-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111274576
1-[2-(3-fluorophenoxy)propyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111681816
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111213398
3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111271917
3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111271356
3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111271222

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine?
The IUPAC name of 3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine (CID 111271519) is 3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine?
The canonical SMILES for 3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine is C/N=C(/NCC1(c2cccc(F)c2)CCOCC1)N(C)Cc1ccc(OC)cc1.
What is the InChIKey of 3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine?
The InChIKey is UFXIFYHPKDFQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O2/c1-25-22(27(2)16-18-7-9-21(28-3)10-8-18)26-17-23(11-13-29-14-12-23)19-5-4-6-20(24)15-19/h4-10,15H,11-14,16-17H2,1-3H3,(H,25,26).
What are the key properties of 3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine?
3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine has a molecular weight of 399.51 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111271519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).