1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine

C18H27F2N3O2 — CID 111255973

IUPAC1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
SMILESC/N=C(\NCc1ccc(OC)c(OC(F)F)c1)NC1CCC(C)CC1
InChIInChI=1S/C18H27F2N3O2/c1-12-4-7-14(8-5-12)23-18(21-2)22-11-13-6-9-15(24-3)16(10-13)25-17(19)20/h6,9-10,12,14,17H,4-5,7-8,11H2,1-3H3,(H2,21,22,23)
InChIKeyHCWWKNCNNKFZKI-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.54
Rot. Bonds6

About 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine

1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine (PubChem CID 111255973) has the molecular formula C18H27F2N3O2 and a molecular weight of 355.43 g/mol. Its IUPAC name is 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine.

Molecular Properties

Compound Name1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
PubChem CID111255973
Molecular FormulaC18H27F2N3O2
Molecular Weight355.43 g/mol
Exact Mass355.21
IUPAC Name1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
SMILESC/N=C(\NCc1ccc(OC)c(OC(F)F)c1)NC1CCC(C)CC1
InChIInChI=1S/C18H27F2N3O2/c1-12-4-7-14(8-5-12)23-18(21-2)22-11-13-6-9-15(24-3)16(10-13)25-17(19)20/h6,9-10,12,14,17H,4-5,7-8,11H2,1-3H3,(H2,21,22,23)
InChIKeyHCWWKNCNNKFZKI-UHFFFAOYSA-N
XLogP3.54
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.54
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-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244063
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-propan-2-ylguanidine
CID 111126381
1-cyclopentyl-3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-2-methylguanidine
CID 110992277
N-[2-methoxy-5-[[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111255548
1-cyclopentyl-3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110992276
1-[(4-chlorophenyl)methyl]-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide
CID 111131974
1-cyclopropyl-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine
CID 110934043
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111256292
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528677
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110977168
1-butan-2-yl-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide
CID 110943255
1-(3-cyclohexyloxypropyl)-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine
CID 111396917

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine?
The IUPAC name of 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine (CID 111255973) is 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine.
What is the SMILES notation for 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine?
The canonical SMILES for 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine is C/N=C(\NCc1ccc(OC)c(OC(F)F)c1)NC1CCC(C)CC1.
What is the InChIKey of 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine?
The InChIKey is HCWWKNCNNKFZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2N3O2/c1-12-4-7-14(8-5-12)23-18(21-2)22-11-13-6-9-15(24-3)16(10-13)25-17(19)20/h6,9-10,12,14,17H,4-5,7-8,11H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine?
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine has a molecular weight of 355.43 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine is sourced from PubChem (CID 111255973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).