1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methylguanidine

C21H31F2N5O2 — CID 111288673

IUPAC1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methylguanidine
SMILESCCN/C(=N\Cc1c(C)nn(CCOC)c1C)N(C)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C21H31F2N5O2/c1-6-24-21(25-13-19-15(2)26-28(16(19)3)11-12-29-5)27(4)14-17-7-9-18(10-8-17)30-20(22)23/h7-10,20H,6,11-14H2,1-5H3,(H,24,25)
InChIKeyUDXNXCYXBRNTFQ-UHFFFAOYSA-N
MW423.51 g/mol
LogP3.35
Rot. Bonds10

About 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methylguanidine

1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methylguanidine (PubChem CID 111288673) has the molecular formula C21H31F2N5O2 and a molecular weight of 423.51 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methylguanidine.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methylguanidine
PubChem CID111288673
Molecular FormulaC21H31F2N5O2
Molecular Weight423.51 g/mol
Exact Mass423.24
IUPAC Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methylguanidine
SMILESCCN/C(=N\Cc1c(C)nn(CCOC)c1C)N(C)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C21H31F2N5O2/c1-6-24-21(25-13-19-15(2)26-28(16(19)3)11-12-29-5)27(4)14-17-7-9-18(10-8-17)30-20(22)23/h7-10,20H,6,11-14H2,1-5H3,(H,24,25)
InChIKeyUDXNXCYXBRNTFQ-UHFFFAOYSA-N
XLogP3.35
TPSA63.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-[(4-methylphenyl)methyl]guanidine
CID 111289845
3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299468
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-(2-methoxyethyl)-1-methylguanidine;hydroiodide
CID 111288072
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methylguanidine;hydroiodide
CID 111288322
3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111272061
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111288160
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111288086
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111514375
1-[[4-(difluoromethoxy)phenyl]methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine
CID 111288049
3-butyl-1-[[4-(difluoromethoxy)phenyl]methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine
CID 111288701
3-[[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 111288201
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111288646

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methylguanidine?
The IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methylguanidine (CID 111288673) is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methylguanidine.
What is the SMILES notation for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methylguanidine?
The canonical SMILES for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methylguanidine is CCN/C(=N\Cc1c(C)nn(CCOC)c1C)N(C)Cc1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methylguanidine?
The InChIKey is UDXNXCYXBRNTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F2N5O2/c1-6-24-21(25-13-19-15(2)26-28(16(19)3)11-12-29-5)27(4)14-17-7-9-18(10-8-17)30-20(22)23/h7-10,20H,6,11-14H2,1-5H3,(H,24,25).
What are the key properties of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methylguanidine?
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methylguanidine has a molecular weight of 423.51 g/mol, XLogP of 3.35, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methylguanidine is sourced from PubChem (CID 111288673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).