1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine

C18H25F2N5O2 — CID 111905493

IUPAC1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESCCOc1cc(CN/C(=N/C)NCCCn2cccn2)ccc1OC(F)F
InChIInChI=1S/C18H25F2N5O2/c1-3-26-16-12-14(6-7-15(16)27-17(19)20)13-23-18(21-2)22-8-4-10-25-11-5-9-24-25/h5-7,9,11-12,17H,3-4,8,10,13H2,1-2H3,(H2,21,22,23)
InChIKeyCTYLGEVOQLRAQZ-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.64
Rot. Bonds10

About 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine

1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine (PubChem CID 111905493) has the molecular formula C18H25F2N5O2 and a molecular weight of 381.43 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
PubChem CID111905493
Molecular FormulaC18H25F2N5O2
Molecular Weight381.43 g/mol
Exact Mass381.20
IUPAC Name1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESCCOc1cc(CN/C(=N/C)NCCCn2cccn2)ccc1OC(F)F
InChIInChI=1S/C18H25F2N5O2/c1-3-26-16-12-14(6-7-15(16)27-17(19)20)13-23-18(21-2)22-8-4-10-25-11-5-9-24-25/h5-7,9,11-12,17H,3-4,8,10,13H2,1-2H3,(H2,21,22,23)
InChIKeyCTYLGEVOQLRAQZ-UHFFFAOYSA-N
XLogP2.64
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905116
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111852153
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111223736
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111708880
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193176
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472223
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111881711
1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111903720
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111229940
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950763
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359578
2-methyl-1-[(3-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111901025

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine?
The IUPAC name of 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine (CID 111905493) is 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine.
What is the SMILES notation for 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine?
The canonical SMILES for 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine is CCOc1cc(CN/C(=N/C)NCCCn2cccn2)ccc1OC(F)F.
What is the InChIKey of 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine?
The InChIKey is CTYLGEVOQLRAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2N5O2/c1-3-26-16-12-14(6-7-15(16)27-17(19)20)13-23-18(21-2)22-8-4-10-25-11-5-9-24-25/h5-7,9,11-12,17H,3-4,8,10,13H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine?
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine has a molecular weight of 381.43 g/mol, XLogP of 2.64, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine is sourced from PubChem (CID 111905493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).