2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine

C18H22F3N5 — CID 111638276

IUPAC2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine
SMILESCCN/C(=N\Cc1nccn1C(F)F)NCC1(c2cccc(F)c2)CC1
InChIInChI=1S/C18H22F3N5/c1-2-22-17(24-11-15-23-8-9-26(15)16(20)21)25-12-18(6-7-18)13-4-3-5-14(19)10-13/h3-5,8-10,16H,2,6-7,11-12H2,1H3,(H2,22,24,25)
InChIKeyCJNDDOOGRVUJGD-UHFFFAOYSA-N
MW365.40 g/mol
LogP3.20
Rot. Bonds7

About 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine

2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine (PubChem CID 111638276) has the molecular formula C18H22F3N5 and a molecular weight of 365.40 g/mol. Its IUPAC name is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine.

Molecular Properties

Compound Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine
PubChem CID111638276
Molecular FormulaC18H22F3N5
Molecular Weight365.40 g/mol
Exact Mass365.18
IUPAC Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine
SMILESCCN/C(=N\Cc1nccn1C(F)F)NCC1(c2cccc(F)c2)CC1
InChIInChI=1S/C18H22F3N5/c1-2-22-17(24-11-15-23-8-9-26(15)16(20)21)25-12-18(6-7-18)13-4-3-5-14(19)10-13/h3-5,8-10,16H,2,6-7,11-12H2,1H3,(H2,22,24,25)
InChIKeyCJNDDOOGRVUJGD-UHFFFAOYSA-N
XLogP3.20
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 53.20
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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Related Compounds

1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111638244
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111638706
N-ethyl-2-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]acetamide
CID 111638688
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111638664
N-ethyl-2-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]acetamide;hydroiodide
CID 111638687
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine
CID 109404127
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 109404138
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111638523
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(2,2-diphenylethyl)-3-ethylguanidine
CID 111357016
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111888828
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111639443
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine
CID 111285481

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine?
The IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine (CID 111638276) is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine.
What is the SMILES notation for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine?
The canonical SMILES for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine is CCN/C(=N\Cc1nccn1C(F)F)NCC1(c2cccc(F)c2)CC1.
What is the InChIKey of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine?
The InChIKey is CJNDDOOGRVUJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5/c1-2-22-17(24-11-15-23-8-9-26(15)16(20)21)25-12-18(6-7-18)13-4-3-5-14(19)10-13/h3-5,8-10,16H,2,6-7,11-12H2,1H3,(H2,22,24,25).
What are the key properties of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine?
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine has a molecular weight of 365.40 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine is sourced from PubChem (CID 111638276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).