1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine

C20H24ClF2N3O3 — CID 111864704

IUPAC1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
SMILESCCOc1c(Cl)cc(CN/C(=N/C)NCc2ccccc2OC(F)F)cc1OC
InChIInChI=1S/C20H24ClF2N3O3/c1-4-28-18-15(21)9-13(10-17(18)27-3)11-25-20(24-2)26-12-14-7-5-6-8-16(14)29-19(22)23/h5-10,19H,4,11-12H2,1-3H3,(H2,24,25,26)
InChIKeyMOWBHQVNUGAPGT-UHFFFAOYSA-N
MW427.88 g/mol
LogP4.21
Rot. Bonds9

About 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine

1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine (PubChem CID 111864704) has the molecular formula C20H24ClF2N3O3 and a molecular weight of 427.88 g/mol. Its IUPAC name is 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
PubChem CID111864704
Molecular FormulaC20H24ClF2N3O3
Molecular Weight427.88 g/mol
Exact Mass427.15
IUPAC Name1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
SMILESCCOc1c(Cl)cc(CN/C(=N/C)NCc2ccccc2OC(F)F)cc1OC
InChIInChI=1S/C20H24ClF2N3O3/c1-4-28-18-15(21)9-13(10-17(18)27-3)11-25-20(24-2)26-12-14-7-5-6-8-16(14)29-19(22)23/h5-10,19H,4,11-12H2,1-3H3,(H2,24,25,26)
InChIKeyMOWBHQVNUGAPGT-UHFFFAOYSA-N
XLogP4.21
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.88
LogP ≤ 54.21
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'}

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Related Compounds

1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111215665
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111217058
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111683431
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850512
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111136029
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942154
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940446
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110982553
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111867290
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111191406
1-butan-2-yl-3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110945665
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191405

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine (CID 111864704) is 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine is CCOc1c(Cl)cc(CN/C(=N/C)NCc2ccccc2OC(F)F)cc1OC.
What is the InChIKey of 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine?
The InChIKey is MOWBHQVNUGAPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF2N3O3/c1-4-28-18-15(21)9-13(10-17(18)27-3)11-25-20(24-2)26-12-14-7-5-6-8-16(14)29-19(22)23/h5-10,19H,4,11-12H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine?
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine has a molecular weight of 427.88 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111864704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).