2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine

C21H25F2N5OS — CID 111861613

IUPAC2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine
SMILESCC(C)Oc1ccc(N/C(=N/Cc2nccn2C(F)F)NCCc2cccs2)cc1
InChIInChI=1S/C21H25F2N5OS/c1-15(2)29-17-7-5-16(6-8-17)27-21(25-10-9-18-4-3-13-30-18)26-14-19-24-11-12-28(19)20(22)23/h3-8,11-13,15,20H,9-10,14H2,1-2H3,(H2,25,26,27)
InChIKeyXVLMUSNNAPQPNF-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.93
Rot. Bonds9

About 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine

2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111861613) has the molecular formula C21H25F2N5OS and a molecular weight of 433.53 g/mol. Its IUPAC name is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine
PubChem CID111861613
Molecular FormulaC21H25F2N5OS
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine
SMILESCC(C)Oc1ccc(N/C(=N/Cc2nccn2C(F)F)NCCc2cccs2)cc1
InChIInChI=1S/C21H25F2N5OS/c1-15(2)29-17-7-5-16(6-8-17)27-21(25-10-9-18-4-3-13-30-18)26-14-19-24-11-12-28(19)20(22)23/h3-8,11-13,15,20H,9-10,14H2,1-2H3,(H2,25,26,27)
InChIKeyXVLMUSNNAPQPNF-UHFFFAOYSA-N
XLogP4.93
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.93
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

2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[2-(2-fluorophenyl)ethyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111862738
2-methyl-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111861770
N-tert-butyl-2-[[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]acetamide
CID 111866706
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350505
N-ethyl-2-[[(4-propan-2-yloxyanilino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide
CID 111861651
1-(2-imidazol-1-ylethyl)-3-(4-propan-2-yloxyphenyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111861686
2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111861645
methyl 3-[[N-(4-propan-2-yloxyphenyl)-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111861648
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 109493871
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 109494067
1-[2-(2-fluorophenyl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111862855
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276891

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine (CID 111861613) is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine is CC(C)Oc1ccc(N/C(=N/Cc2nccn2C(F)F)NCCc2cccs2)cc1.
What is the InChIKey of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is XVLMUSNNAPQPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5OS/c1-15(2)29-17-7-5-16(6-8-17)27-21(25-10-9-18-4-3-13-30-18)26-14-19-24-11-12-28(19)20(22)23/h3-8,11-13,15,20H,9-10,14H2,1-2H3,(H2,25,26,27).
What are the key properties of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine?
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 433.53 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111861613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).