3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine

C17H25F2N3O3 — CID 109381704

IUPAC3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(/NCc1ccc(OC)c(OC(F)F)c1)N(C)CC1CCOC1
InChIInChI=1S/C17H25F2N3O3/c1-20-17(22(2)10-13-6-7-24-11-13)21-9-12-4-5-14(23-3)15(8-12)25-16(18)19/h4-5,8,13,16H,6-7,9-11H2,1-3H3,(H,20,21)
InChIKeyITHCMVUJMXHURG-UHFFFAOYSA-N
MW357.40 g/mol
LogP2.34
Rot. Bonds7

About 3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine

3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109381704) has the molecular formula C17H25F2N3O3 and a molecular weight of 357.40 g/mol. Its IUPAC name is 3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109381704
Molecular FormulaC17H25F2N3O3
Molecular Weight357.40 g/mol
Exact Mass357.19
IUPAC Name3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(/NCc1ccc(OC)c(OC(F)F)c1)N(C)CC1CCOC1
InChIInChI=1S/C17H25F2N3O3/c1-20-17(22(2)10-13-6-7-24-11-13)21-9-12-4-5-14(23-3)15(8-12)25-16(18)19/h4-5,8,13,16H,6-7,9-11H2,1-3H3,(H,20,21)
InChIKeyITHCMVUJMXHURG-UHFFFAOYSA-N
XLogP2.34
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 52.34
H-Bond Donors ≤ 51
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

3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386585
3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109384637
3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384636
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386378
3-[[2-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383861
3-[2-(3-methoxy-4-methylphenyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382264
3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383249
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 109385890
3-[(2,3-dimethoxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383088
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382118
1-(cyclopentylmethyl)-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-methylurea
CID 86869175
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 109384712

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine (CID 109381704) is 3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine is C/N=C(/NCc1ccc(OC)c(OC(F)F)c1)N(C)CC1CCOC1.
What is the InChIKey of 3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is ITHCMVUJMXHURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N3O3/c1-20-17(22(2)10-13-6-7-24-11-13)21-9-12-4-5-14(23-3)15(8-12)25-16(18)19/h4-5,8,13,16H,6-7,9-11H2,1-3H3,(H,20,21).
What are the key properties of 3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 357.40 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109381704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).