1-[2-(3,4-diethoxyphenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine

C19H27F2N5O2 — CID 111246253

IUPAC1-[2-(3,4-diethoxyphenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine
SMILESCCOc1ccc(CCN/C(=N/C)NCc2nccn2C(F)F)cc1OCC
InChIInChI=1S/C19H27F2N5O2/c1-4-27-15-7-6-14(12-16(15)28-5-2)8-9-24-19(22-3)25-13-17-23-10-11-26(17)18(20)21/h6-7,10-12,18H,4-5,8-9,13H2,1-3H3,(H2,22,24,25)
InChIKeyNYXJWKVCUVQPMF-UHFFFAOYSA-N
MW395.45 g/mol
LogP2.98
Rot. Bonds10

About 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine

1-[2-(3,4-diethoxyphenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine (PubChem CID 111246253) has the molecular formula C19H27F2N5O2 and a molecular weight of 395.45 g/mol. Its IUPAC name is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine
PubChem CID111246253
Molecular FormulaC19H27F2N5O2
Molecular Weight395.45 g/mol
Exact Mass395.21
IUPAC Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine
SMILESCCOc1ccc(CCN/C(=N/C)NCc2nccn2C(F)F)cc1OCC
InChIInChI=1S/C19H27F2N5O2/c1-4-27-15-7-6-14(12-16(15)28-5-2)8-9-24-19(22-3)25-13-17-23-10-11-26(17)18(20)21/h6-7,10-12,18H,4-5,8-9,13H2,1-3H3,(H2,22,24,25)
InChIKeyNYXJWKVCUVQPMF-UHFFFAOYSA-N
XLogP2.98
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 52.98
H-Bond Donors ≤ 52
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

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111214649
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111171463
1-[2-(4-chlorophenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111197037
1-[2-(4-tert-butylphenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111892000
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111232209
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine
CID 111967263
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193680
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111783199
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-nonylguanidine
CID 111386127
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111246125
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
CID 111549220
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111123730

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine (CID 111246253) is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine is CCOc1ccc(CCN/C(=N/C)NCc2nccn2C(F)F)cc1OCC.
What is the InChIKey of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine?
The InChIKey is NYXJWKVCUVQPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F2N5O2/c1-4-27-15-7-6-14(12-16(15)28-5-2)8-9-24-19(22-3)25-13-17-23-10-11-26(17)18(20)21/h6-7,10-12,18H,4-5,8-9,13H2,1-3H3,(H2,22,24,25).
What are the key properties of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine?
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine has a molecular weight of 395.45 g/mol, XLogP of 2.98, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 111246253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).