1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine

C18H25F2N5O — CID 111403487

IUPAC1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
SMILESC/N=C(/NCCCOC(C)c1ccccc1)NCc1nccn1C(F)F
InChIInChI=1S/C18H25F2N5O/c1-14(15-7-4-3-5-8-15)26-12-6-9-23-18(21-2)24-13-16-22-10-11-25(16)17(19)20/h3-5,7-8,10-11,14,17H,6,9,12-13H2,1-2H3,(H2,21,23,24)
InChIKeyLBYZNLRXWSKEFA-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.11
Rot. Bonds9

About 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine (PubChem CID 111403487) has the molecular formula C18H25F2N5O and a molecular weight of 365.43 g/mol. Its IUPAC name is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
PubChem CID111403487
Molecular FormulaC18H25F2N5O
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
SMILESC/N=C(/NCCCOC(C)c1ccccc1)NCc1nccn1C(F)F
InChIInChI=1S/C18H25F2N5O/c1-14(15-7-4-3-5-8-15)26-12-6-9-23-18(21-2)24-13-16-22-10-11-25(16)17(19)20/h3-5,7-8,10-11,14,17H,6,9,12-13H2,1-2H3,(H2,21,23,24)
InChIKeyLBYZNLRXWSKEFA-UHFFFAOYSA-N
XLogP3.11
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(2,2-diphenylethyl)-2-methylguanidine
CID 111357170
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 75369597
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-nonylguanidine
CID 111386127
1-(3-methoxypropyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 110976301
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
CID 111549220
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403731
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111403441
2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403597
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193680
1-ethyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403196
1-butyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111152101
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403436

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine?
The IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine (CID 111403487) is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine.
What is the SMILES notation for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine?
The canonical SMILES for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine is C/N=C(/NCCCOC(C)c1ccccc1)NCc1nccn1C(F)F.
What is the InChIKey of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine?
The InChIKey is LBYZNLRXWSKEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2N5O/c1-14(15-7-4-3-5-8-15)26-12-6-9-23-18(21-2)24-13-16-22-10-11-25(16)17(19)20/h3-5,7-8,10-11,14,17H,6,9,12-13H2,1-2H3,(H2,21,23,24).
What are the key properties of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine?
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine has a molecular weight of 365.43 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine is sourced from PubChem (CID 111403487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).