1-cyclopropyl-3-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methylguanidine

C15H21F2N3O2 — CID 75495049

IUPAC1-cyclopropyl-3-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methylguanidine
SMILESCCOc1cccc(CN/C(=N/C)NC2CC2)c1OC(F)F
InChIInChI=1S/C15H21F2N3O2/c1-3-21-12-6-4-5-10(13(12)22-14(16)17)9-19-15(18-2)20-11-7-8-11/h4-6,11,14H,3,7-9H2,1-2H3,(H2,18,19,20)
InChIKeyPIAYTJAPFJBAOL-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.51
Rot. Bonds7

About 1-cyclopropyl-3-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methylguanidine

1-cyclopropyl-3-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methylguanidine (PubChem CID 75495049) has the molecular formula C15H21F2N3O2 and a molecular weight of 313.35 g/mol. Its IUPAC name is 1-cyclopropyl-3-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-cyclopropyl-3-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methylguanidine
PubChem CID75495049
Molecular FormulaC15H21F2N3O2
Molecular Weight313.35 g/mol
Exact Mass313.16
IUPAC Name1-cyclopropyl-3-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methylguanidine
SMILESCCOc1cccc(CN/C(=N/C)NC2CC2)c1OC(F)F
InChIInChI=1S/C15H21F2N3O2/c1-3-21-12-6-4-5-10(13(12)22-14(16)17)9-19-15(18-2)20-11-7-8-11/h4-6,11,14H,3,7-9H2,1-2H3,(H2,18,19,20)
InChIKeyPIAYTJAPFJBAOL-UHFFFAOYSA-N
XLogP2.51
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.51
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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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-cyclopropyl-3-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methylguanidine (CID 75495049) is 1-cyclopropyl-3-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-cyclopropyl-3-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-cyclopropyl-3-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methylguanidine is CCOc1cccc(CN/C(=N/C)NC2CC2)c1OC(F)F.
What is the InChIKey of 1-cyclopropyl-3-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methylguanidine?
The InChIKey is PIAYTJAPFJBAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3O2/c1-3-21-12-6-4-5-10(13(12)22-14(16)17)9-19-15(18-2)20-11-7-8-11/h4-6,11,14H,3,7-9H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-cyclopropyl-3-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methylguanidine?
1-cyclopropyl-3-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methylguanidine has a molecular weight of 313.35 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 75495049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).